FAIRMol

NMT-TY0371

ID 487

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (45)
2D structure

SMILES: Nc1ccc(S(=O)(=O)Nc2c(N)nc(N)[nH]c2=O)cc1

Formula: C10H12N6O3S | MW: 296.312

LogP: -0.6827000000000001 | TPSA: 169.98

HBA/HBD: 7/5 | RotB: 3

InChIKey: XFCFYTYZCWNQFL-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×3

Functional group

Primary amine ×3 Sulfonamide

Ring system

Benzene Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.402290-
DOCK_BASE_INTER_RANK-1.280940-
DOCK_BASE_INTER_RANK-1.094500-
DOCK_BASE_INTER_RANK-1.199310-
DOCK_BASE_INTER_RANK-1.544730-
DOCK_BASE_INTER_RANK-1.543850-
DOCK_BASE_INTER_RANK-1.222090-
DOCK_BASE_INTER_RANK-1.443920-
DOCK_BASE_INTER_RANK-1.131600-
DOCK_BASE_INTER_RANK-1.160540-
DOCK_BASE_INTER_RANK-1.358380-
DOCK_BASE_INTER_RANK-1.326470-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.189404-
DOCK_FINAL_RANK4.335539-
DOCK_FINAL_RANK2.912457-
DOCK_FINAL_RANK2.958792-
DOCK_FINAL_RANK1.765183-
DOCK_FINAL_RANK1.781466-
DOCK_FINAL_RANK2.451736-
DOCK_FINAL_RANK3.371987-
DOCK_FINAL_RANK3.073607-
DOCK_FINAL_RANK3.209712-
DOCK_FINAL_RANK2.958632-
DOCK_FINAL_RANK2.981483-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET821-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU1791-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR1781-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655376-
DOCK_MAX_CLASH_OVERLAP0.659958-
DOCK_MAX_CLASH_OVERLAP0.662243-
DOCK_MAX_CLASH_OVERLAP0.655302-
DOCK_MAX_CLASH_OVERLAP0.726212-
DOCK_MAX_CLASH_OVERLAP0.712884-
DOCK_MAX_CLASH_OVERLAP0.655416-
DOCK_MAX_CLASH_OVERLAP0.649739-
DOCK_MAX_CLASH_OVERLAP0.655319-
DOCK_MAX_CLASH_OVERLAP0.655369-
DOCK_MAX_CLASH_OVERLAP0.662289-
DOCK_MAX_CLASH_OVERLAP0.662333-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.560252-
DOCK_PRE_RANK2.909511-
DOCK_PRE_RANK2.297440-
DOCK_PRE_RANK2.305726-
DOCK_PRE_RANK0.755604-
DOCK_PRE_RANK0.786348-
DOCK_PRE_RANK1.841413-
DOCK_PRE_RANK1.910809-
DOCK_PRE_RANK2.251372-
DOCK_PRE_RANK2.489408-
DOCK_PRE_RANK1.811099-
DOCK_PRE_RANK1.838149-
DOCK_PRIMARY_POSE_ID5527-
DOCK_PRIMARY_POSE_ID9303-
DOCK_PRIMARY_POSE_ID11242-
DOCK_PRIMARY_POSE_ID16298-
DOCK_PRIMARY_POSE_ID26234-
DOCK_PRIMARY_POSE_ID33680-
DOCK_PRIMARY_POSE_ID37595-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:ILE45;B:LEU179;B:LEU94;B:MET53;B:MET79;B:PHE55;B:PHE56;B:THR180;B:THR83;B:TYR162;B:TYR178;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASP332;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-26.077100-
DOCK_SCORE-23.687800-
DOCK_SCORE-22.078500-
DOCK_SCORE-21.688600-
DOCK_SCORE-29.549800-
DOCK_SCORE-29.614700-
DOCK_SCORE-22.957000-
DOCK_SCORE-27.813700-
DOCK_SCORE-21.899900-
DOCK_SCORE-20.179900-
DOCK_SCORE-25.660700-
DOCK_SCORE-25.593600-
DOCK_SCORE_INTER-28.045700-
DOCK_SCORE_INTER-25.618900-
DOCK_SCORE_INTER-21.889900-
DOCK_SCORE_INTER-23.986200-
DOCK_SCORE_INTER-30.894500-
DOCK_SCORE_INTER-30.877000-
DOCK_SCORE_INTER-24.441800-
DOCK_SCORE_INTER-28.878400-
DOCK_SCORE_INTER-22.632000-
DOCK_SCORE_INTER-23.210800-
DOCK_SCORE_INTER-27.167500-
DOCK_SCORE_INTER-26.529400-
DOCK_SCORE_INTER_KCAL-6.698603-
DOCK_SCORE_INTER_KCAL-6.118972-
DOCK_SCORE_INTER_KCAL-5.228315-
DOCK_SCORE_INTER_KCAL-5.729008-
DOCK_SCORE_INTER_KCAL-7.379028-
DOCK_SCORE_INTER_KCAL-7.374848-
DOCK_SCORE_INTER_KCAL-5.837826-
DOCK_SCORE_INTER_KCAL-6.897490-
DOCK_SCORE_INTER_KCAL-5.405563-
DOCK_SCORE_INTER_KCAL-5.543807-
DOCK_SCORE_INTER_KCAL-6.488849-
DOCK_SCORE_INTER_KCAL-6.336441-
DOCK_SCORE_INTER_NORM-1.402290-
DOCK_SCORE_INTER_NORM-1.280940-
DOCK_SCORE_INTER_NORM-1.094500-
DOCK_SCORE_INTER_NORM-1.199310-
DOCK_SCORE_INTER_NORM-1.544730-
DOCK_SCORE_INTER_NORM-1.543850-
DOCK_SCORE_INTER_NORM-1.222090-
DOCK_SCORE_INTER_NORM-1.443920-
DOCK_SCORE_INTER_NORM-1.131600-
DOCK_SCORE_INTER_NORM-1.160540-
DOCK_SCORE_INTER_NORM-1.358380-
DOCK_SCORE_INTER_NORM-1.326470-
DOCK_SCORE_INTRA1.968600-
DOCK_SCORE_INTRA1.931030-
DOCK_SCORE_INTRA-0.188560-
DOCK_SCORE_INTRA2.297560-
DOCK_SCORE_INTRA1.344720-
DOCK_SCORE_INTRA1.262290-
DOCK_SCORE_INTRA1.484840-
DOCK_SCORE_INTRA1.064660-
DOCK_SCORE_INTRA0.732076-
DOCK_SCORE_INTRA3.030980-
DOCK_SCORE_INTRA0.992750-
DOCK_SCORE_INTRA0.434397-
DOCK_SCORE_INTRA_KCAL0.470192-
DOCK_SCORE_INTRA_KCAL0.461219-
DOCK_SCORE_INTRA_KCAL-0.045037-
DOCK_SCORE_INTRA_KCAL0.548763-
DOCK_SCORE_INTRA_KCAL0.321181-
DOCK_SCORE_INTRA_KCAL0.301493-
DOCK_SCORE_INTRA_KCAL0.354648-
DOCK_SCORE_INTRA_KCAL0.254290-
DOCK_SCORE_INTRA_KCAL0.174853-
DOCK_SCORE_INTRA_KCAL0.723937-
DOCK_SCORE_INTRA_KCAL0.237114-
DOCK_SCORE_INTRA_KCAL0.103754-
DOCK_SCORE_INTRA_NORM0.098430-
DOCK_SCORE_INTRA_NORM0.096552-
DOCK_SCORE_INTRA_NORM-0.009428-
DOCK_SCORE_INTRA_NORM0.114878-
DOCK_SCORE_INTRA_NORM0.067236-
DOCK_SCORE_INTRA_NORM0.063115-
DOCK_SCORE_INTRA_NORM0.074242-
DOCK_SCORE_INTRA_NORM0.053233-
DOCK_SCORE_INTRA_NORM0.036604-
DOCK_SCORE_INTRA_NORM0.151549-
DOCK_SCORE_INTRA_NORM0.049638-
DOCK_SCORE_INTRA_NORM0.021720-
DOCK_SCORE_KCAL-6.228411-
DOCK_SCORE_KCAL-5.657736-
DOCK_SCORE_KCAL-5.273361-
DOCK_SCORE_KCAL-5.180235-
DOCK_SCORE_KCAL-7.057852-
DOCK_SCORE_KCAL-7.073353-
DOCK_SCORE_KCAL-5.483188-
DOCK_SCORE_KCAL-6.643191-
DOCK_SCORE_KCAL-5.230704-
DOCK_SCORE_KCAL-4.819888-
DOCK_SCORE_KCAL-6.128956-
DOCK_SCORE_KCAL-6.112929-
DOCK_SCORE_NORM-1.303860-
DOCK_SCORE_NORM-1.184390-
DOCK_SCORE_NORM-1.103920-
DOCK_SCORE_NORM-1.084430-
DOCK_SCORE_NORM-1.477490-
DOCK_SCORE_NORM-1.480740-
DOCK_SCORE_NORM-1.147850-
DOCK_SCORE_NORM-1.390690-
DOCK_SCORE_NORM-1.095000-
DOCK_SCORE_NORM-1.008990-
DOCK_SCORE_NORM-1.283030-
DOCK_SCORE_NORM-1.279680-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.514115-
DOCK_SCORE_RESTR0.501351-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.025706-
DOCK_SCORE_RESTR_NORM0.025068-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_FORMULAC10H12N6O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.270400-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.270400-
DOCK_SOURCE_LOGP-0.270400-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.682700-
DOCK_SOURCE_LOGP-0.270400-
DOCK_SOURCE_LOGP-0.270400-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_MW296.312000-
DOCK_SOURCE_NAMENMT-TY0371-
DOCK_SOURCE_NAMENMT-TY0555-
DOCK_SOURCE_NAMENMT-TY0555-
DOCK_SOURCE_NAMENMT-TY0371-
DOCK_SOURCE_NAMENMT-TY0555-
DOCK_SOURCE_NAMENMT-TY0371-
DOCK_SOURCE_NAMENMT-TY0371-
DOCK_SOURCE_NAMENMT-TY0555-
DOCK_SOURCE_NAMENMT-TY0371-
DOCK_SOURCE_NAMENMT-TY0555-
DOCK_SOURCE_NAMENMT-TY0555-
DOCK_SOURCE_NAMENMT-TY0371-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA170.240000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA170.240000-
DOCK_SOURCE_TPSA170.240000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA169.980000-
DOCK_SOURCE_TPSA170.240000-
DOCK_SOURCE_TPSA170.240000-
DOCK_STRAIN_DELTA22.485859-
DOCK_STRAIN_DELTA35.767122-
DOCK_STRAIN_DELTA22.250292-
DOCK_STRAIN_DELTA22.884449-
DOCK_STRAIN_DELTA28.826304-
DOCK_STRAIN_DELTA28.585298-
DOCK_STRAIN_DELTA22.172059-
DOCK_STRAIN_DELTA36.352957-
DOCK_STRAIN_DELTA25.703918-
DOCK_STRAIN_DELTA24.005077-
DOCK_STRAIN_DELTA31.125552-
DOCK_STRAIN_DELTA31.055565-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT16-
EXACT_MASS296.069159244Da
FORMULAC10H12N6O3S-
HBA7-
HBD5-
LOGP-0.6827000000000001-
MOL_WEIGHT296.312g/mol
QED_SCORE0.46667863659259695-
ROTATABLE_BONDS3-
TPSA169.98A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 dockmulti_91311c650f2e_T07 8
native pose available
 1.7651825253178435 -29.5498 15 0.79 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 3
native pose available
 2.451736318244695 -22.957 15 0.71 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 8
native pose available
 2.912457314165155 -22.0785 16 0.76 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 2.958631931911466 -25.6607 7 0.58 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 3.073606886422904 -21.8999 9 0.69 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 3.1894039718698437 -26.0771 10 0.50 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 4
native pose available
 3.371986881492304 -27.8137 15 0.79 - Best pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_T07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
822 1.7651825253178435 -1.54473 -29.5498 7 15 15 0.79 0.83 0.80 0.80 - no geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.8 Open pose
804 1.7814656416736707 -1.54385 -29.6147 7 15 15 0.79 0.83 0.80 0.80 - no geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.6 Open pose
824 2.9572062989000787 -1.58614 -29.0417 10 15 14 0.74 0.83 0.80 0.80 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 29.2 Open pose
823 3.513058973892604 -1.45659 -26.4354 12 14 14 0.74 0.83 0.80 0.80 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 23.5 Open pose
806 3.5200046885906664 -1.57638 -29.017 10 15 14 0.74 0.83 0.80 0.80 - no geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 28.3 Open pose
805 4.233728072955784 -1.3742 -25.5985 11 13 13 0.68 0.67 0.60 0.60 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 22.3 Open pose
825 4.551399586390781 -1.38019 -25.7894 11 14 14 0.74 0.50 0.60 0.80 - no geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 25.7 Open pose
807 13.168104140684166 -1.46486 -27.2197 8 15 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 5 protein clashes; high strain Δ 55.5 Open pose
T09 — T09 3 poses · report dockmulti_91311c650f2e_T09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1101 2.451736318244695 -1.22209 -22.957 10 18 15 0.71 0.57 0.67 0.67 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 22.2 Open pose
1099 2.751730486354672 -1.2615 -23.9145 11 18 17 0.81 0.57 0.67 0.67 - no geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 35.7 Open pose
1100 4.532198986214107 -1.30203 -24.5606 9 15 11 0.52 0.14 0.33 0.33 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 28.5 Open pose
T06 — T06 8 poses · report dockmulti_91311c650f2e_T06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
770 2.912457314165155 -1.0945 -22.0785 5 16 16 0.76 0.40 0.50 0.75 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 22.3 Open pose
724 2.958792498600509 -1.19931 -21.6886 10 17 16 0.76 0.80 1.00 1.00 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 22.9 Open pose
772 3.4610727815057416 -1.20072 -21.8379 10 17 16 0.76 0.80 1.00 1.00 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 22.8 Open pose
725 3.657543007624825 -1.18038 -21.8508 6 19 17 0.81 0.40 0.50 0.50 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.3 Open pose
723 4.221287024700854 -1.11783 -21.1668 9 16 15 0.71 0.80 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 27.6 Open pose
771 5.269168263680848 -1.19091 -21.9458 6 20 18 0.86 0.40 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.5 Open pose
773 5.470576026124684 -1.17562 -21.6957 6 18 16 0.76 0.40 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.6 Open pose
722 7.11719285334885 -1.08093 -21.2818 6 19 17 0.81 0.40 0.50 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 31.4 Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2973 2.958631931911466 -1.35838 -25.6607 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 31.1 Open pose
2954 2.981482915776274 -1.32647 -25.5936 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 31.1 Open pose
2976 3.8993722559434802 -0.996862 -21.3146 6 12 6 0.50 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 39.8 Open pose
2955 3.9047540819396707 -1.32016 -24.533 11 16 7 0.58 - - - - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.9 Open pose
2975 5.043363479944811 -0.979852 -17.9419 7 11 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 22.3 Open pose
2956 5.1289243130459905 -1.06611 -20.5302 11 15 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 20.2 Open pose
2957 7.95279810263039 -1.24603 -22.8766 9 10 6 0.50 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 34.9 Open pose
2974 8.479483345283569 -1.00809 -19.2111 10 9 7 0.58 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.4 Open pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2818 3.073606886422904 -1.1316 -21.8999 7 13 9 0.69 - - - - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 25.7 Open pose
2838 3.209712360742235 -1.16054 -20.1799 8 16 10 0.77 - - - - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 24.0 Open pose
2817 3.5148101262244955 -1.34198 -25.4179 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 27.9 Open pose
2816 3.7496605103873684 -1.22427 -23.475 8 14 11 0.85 - - - - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 28.5 Open pose
2837 4.471999308101291 -1.29246 -24.4616 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 32.7 Open pose
2819 4.509559112160315 -1.18635 -22.4397 9 16 10 0.77 - - - - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 37.6 Open pose
2836 5.189952954981379 -1.25436 -24.4355 9 16 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.0 Open pose
2839 5.2281491444919235 -1.20309 -22.6846 9 16 10 0.77 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.4 Open pose
T03 — T03 6 poses · report dockmulti_91311c650f2e_T03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2200 3.1894039718698437 -1.40229 -26.0771 9 15 10 0.50 0.57 0.80 0.80 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.5 Open pose
2209 4.335538708389735 -1.28094 -23.6878 11 15 11 0.55 0.71 0.80 0.80 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 35.8 Open pose
2201 5.412711748212557 -1.4146 -26.5109 10 14 10 0.50 0.57 0.80 0.80 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.0 Open pose
2199 8.507687583879294 -1.17628 -21.9315 8 11 7 0.35 0.29 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 28.1 Open pose
2210 9.96613238288551 -1.21135 -22.4258 8 9 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 23.5 Open pose
2211 10.220336031702155 -1.22577 -23.9789 9 9 6 0.30 0.29 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 25.0 Open pose
T13 — T13 4 poses · report dockmulti_91311c650f2e_T13
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
785 3.371986881492304 -1.44392 -27.8137 14 18 15 0.79 0.33 0.43 0.43 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 36.4 Open pose
784 9.42692754453209 -1.37134 -26.8779 13 16 14 0.74 0.67 0.71 0.86 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 20.4 Open pose
782 9.542291570199374 -1.33149 -26.616 13 15 13 0.68 0.56 0.57 0.71 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 31.5 Open pose
783 10.98940917383317 -1.35565 -26.1193 13 15 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 36.8 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.