FAIRMol

NMT-TY0768

ID 1705

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (15)
2D structure

SMILES: CC(=O)Nc1ccc(S(=O)(=O)NC(=O)CNc2c[nH]c(=O)[nH]c2=O)cc1

Formula: C14H15N5O6S | MW: 381.37000000000006

LogP: -1.0614000000000001 | TPSA: 170.08999999999997

HBA/HBD: 7/5 | RotB: 6

InChIKey: BRVBDUWUAYDTQN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Peptide backbone ATP mimic pyrimidine Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×6 H-bond donor ×5 Gatekeeper aromatic Ionizable base Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×2 Sulfonamide

Ring system

Benzene Pyrimidine Uracil

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.875354-
DOCK_BASE_INTER_RANK-1.004340-
DOCK_BASE_INTER_RANK-0.856278-
DOCK_BASE_INTER_RANK-1.186810-
DOCK_BASE_INTER_RANK-0.996557-
DOCK_BASE_INTER_RANK-0.970880-
DOCK_BASE_INTER_RANK-0.835752-
DOCK_BASE_INTER_RANK-0.878462-
DOCK_BASE_INTER_RANK-1.170910-
DOCK_BASE_INTER_RANK-0.882677-
DOCK_BASE_INTER_RANK-1.051040-
DOCK_BASE_INTER_RANK-1.197610-
DOCK_BASE_INTER_RANK-1.236090-
DOCK_BASE_INTER_RANK-1.002230-
DOCK_BASE_INTER_RANK-0.922387-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.259163-
DOCK_FINAL_RANK4.267800-
DOCK_FINAL_RANK3.443002-
DOCK_FINAL_RANK1.047400-
DOCK_FINAL_RANK0.650021-
DOCK_FINAL_RANK2.440310-
DOCK_FINAL_RANK3.738425-
DOCK_FINAL_RANK0.603054-
DOCK_FINAL_RANK0.424012-
DOCK_FINAL_RANK3.345384-
DOCK_FINAL_RANK4.367122-
DOCK_FINAL_RANK3.979561-
DOCK_FINAL_RANK3.600720-
DOCK_FINAL_RANK3.399091-
DOCK_FINAL_RANK1.092995-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1271-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET551-
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:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::C:VAL581-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660575-
DOCK_MAX_CLASH_OVERLAP0.660030-
DOCK_MAX_CLASH_OVERLAP0.659957-
DOCK_MAX_CLASH_OVERLAP0.659957-
DOCK_MAX_CLASH_OVERLAP0.660022-
DOCK_MAX_CLASH_OVERLAP0.659994-
DOCK_MAX_CLASH_OVERLAP0.660448-
DOCK_MAX_CLASH_OVERLAP0.659993-
DOCK_MAX_CLASH_OVERLAP0.660045-
DOCK_MAX_CLASH_OVERLAP0.660590-
DOCK_MAX_CLASH_OVERLAP0.660017-
DOCK_MAX_CLASH_OVERLAP0.660469-
DOCK_MAX_CLASH_OVERLAP0.660500-
DOCK_MAX_CLASH_OVERLAP0.660020-
DOCK_MAX_CLASH_OVERLAP0.660003-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK0.991831-
DOCK_PRE_RANK4.317918-
DOCK_PRE_RANK1.036992-
DOCK_PRE_RANK3.676555-
DOCK_PRE_RANK3.532807-
DOCK_PRE_RANK1.203633-
DOCK_PRE_RANK3.378835-
DOCK_PRE_RANK2.395336-
DOCK_PRE_RANK0.394622-
DOCK_PRE_RANK3.358755-
DOCK_PRE_RANK0.613740-
DOCK_PRE_RANK3.937499-
DOCK_PRE_RANK4.207938-
DOCK_PRE_RANK0.575651-
DOCK_PRE_RANK3.295769-
DOCK_PRIMARY_POSE_ID7065-
DOCK_PRIMARY_POSE_ID5727-
DOCK_PRIMARY_POSE_ID3678-
DOCK_PRIMARY_POSE_ID4360-
DOCK_PRIMARY_POSE_ID11828-
DOCK_PRIMARY_POSE_ID12479-
DOCK_PRIMARY_POSE_ID2349-
DOCK_PRIMARY_POSE_ID13224-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:THR397-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSC:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN127;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY15;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
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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
T06 T06 selection_import_t06 2
native pose available
 0.4240121612884099 -21.8269 17 0.81 - Best pose
T04 T04 selection_import_t04 2
native pose available
 0.6500206068169572 -23.3707 12 0.63 - Best pose
T07 T07 selection_import_t07 2
native pose available
 1.0474001662713757 -31.0211 15 0.79 - Best pose
T18 T18 selection_import_t18 2
native pose available
 2.440309960837661 -22.1539 8 0.62 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.3453835525177964 -21.5726 7 0.88 - Best pose
T19 T19 selection_import_t19 2
native pose available
 3.399090538636054 -31.886 7 0.26 - Best pose
T11 T11 selection_import_t11 2
native pose available
 3.4430017984205508 -26.167 15 0.83 - Best pose
T09 T09 selection_import_t09 2
native pose available
 3.6007196755441018 -23.6611 12 0.57 - Best pose
T06 — T06 2 poses · report selection_import_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
315 0.4240121612884099 -0.875354 -21.8269 0 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 23.1 Open pose
292 0.6030540900392983 -0.878462 -21.9468 1 18 16 0.76 0.00 0.00 0.25 - no geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 21.8 Open pose
T04 — T04 2 poses · report selection_import_t04
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
335 0.6500206068169572 -0.922387 -23.3707 8 12 12 0.63 0.50 0.40 0.60 - no geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5 Open pose
316 1.0929953144911841 -0.996557 -24.5783 3 12 12 0.63 0.33 0.40 0.60 - no geometry warning; 11 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.6 Open pose
T07 — T07 2 poses · report selection_import_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
301 1.0474001662713757 -1.18681 -31.0211 8 17 15 0.79 0.50 0.40 0.40 - no geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 37.4 Open pose
297 1.2591632945543603 -1.17091 -30.7874 8 19 15 0.79 0.50 0.40 0.40 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 37.4 Open pose
T18 — T18 2 poses · report selection_import_t18
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
338 2.440309960837661 -0.856278 -22.1539 10 14 8 0.62 - - - - no geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.2 Open pose
307 4.267799864766109 -0.882677 -23.7927 9 13 7 0.54 - - - - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 39.4 Open pose
T20 — T20 1 poses · report selection_import_t20
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
345 3.3453835525177964 -0.835752 -21.5726 7 8 7 0.88 0.50 1.00 1.00 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.6 Open pose
T19 — T19 2 poses · report selection_import_t19
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
271 3.399090538636054 -1.23609 -31.886 4 17 7 0.26 0.00 0.00 0.00 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 29.8 Open pose
278 3.9795609249343507 -1.19761 -32.3057 9 18 8 0.30 0.17 0.40 0.25 - no geometry warning; 8 clashes; 3 protein clashes; 2 cofactor-context clashes; high strain Δ 30.7 Open pose
T11 — T11 2 poses · report selection_import_t11
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
315 3.4430017984205508 -1.05104 -26.167 7 16 15 0.83 0.60 0.60 1.00 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 41.3 Open pose
291 4.367122254342799 -0.97088 -23.4852 7 14 14 0.78 0.80 0.80 1.00 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 34.4 Open pose
T09 — T09 2 poses · report selection_import_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
267 3.6007196755441018 -1.00434 -23.6611 7 16 12 0.57 0.14 0.33 0.33 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 42.9 Open pose
309 3.738424685906617 -1.00223 -24.0569 6 16 12 0.57 0.14 0.33 0.33 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
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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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