FAIRMol

OHD_TB2022_21

ID 578

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (23)
2D structure

SMILES: COc1ccc(Oc2ccc(C[N@@H+](Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1

Formula: C28H28N7O2+ | MW: 494.57900000000024

LogP: 3.1704000000000025 | TPSA: 126.5

HBA/HBD: 8/3 | RotB: 9

InChIKey: OBAQLSSSQKPYLE-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hydroquinone H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base ×2

Functional group

Primary amine ×2 Aryl ether ×2 Ether ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.803058-
DOCK_BASE_INTER_RANK-1.113630-
DOCK_BASE_INTER_RANK-1.146830-
DOCK_BASE_INTER_RANK-0.649791-
DOCK_BASE_INTER_RANK-0.537335-
DOCK_BASE_INTER_RANK-0.633104-
DOCK_BASE_INTER_RANK-0.611124-
DOCK_BASE_INTER_RANK-0.544743-
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_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.618637-
DOCK_FINAL_RANK5.158661-
DOCK_FINAL_RANK4.823152-
DOCK_FINAL_RANK5.121722-
DOCK_FINAL_RANK7.198341-
DOCK_FINAL_RANK4.832422-
DOCK_FINAL_RANK6.391971-
DOCK_FINAL_RANK5.142565-
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_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:ALA2441-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2461-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR4081-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:HIS2671-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.681000-
DOCK_MAX_CLASH_OVERLAP0.688235-
DOCK_MAX_CLASH_OVERLAP0.681717-
DOCK_MAX_CLASH_OVERLAP0.688175-
DOCK_MAX_CLASH_OVERLAP0.681610-
DOCK_MAX_CLASH_OVERLAP0.680994-
DOCK_MAX_CLASH_OVERLAP0.681062-
DOCK_MAX_CLASH_OVERLAP0.688147-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK3.592730-
DOCK_PRE_RANK4.138428-
DOCK_PRE_RANK3.937008-
DOCK_PRE_RANK4.543643-
DOCK_PRE_RANK6.381207-
DOCK_PRE_RANK4.151698-
DOCK_PRE_RANK5.185310-
DOCK_PRE_RANK4.048900-
DOCK_PRIMARY_POSE_ID3622-
DOCK_PRIMARY_POSE_ID10642-
DOCK_PRIMARY_POSE_ID13080-
DOCK_PRIMARY_POSE_ID15394-
DOCK_PRIMARY_POSE_ID20767-
DOCK_PRIMARY_POSE_ID31039-
DOCK_PRIMARY_POSE_ID34819-
DOCK_PRIMARY_POSE_ID42294-
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_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR54;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS220;A:MET163;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA: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_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA244;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:ASN91;A:GLY246;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR408;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN22;A:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(C[NH+](Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(CN(Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+](Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(CN(Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+](Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+](Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(C[NH+](Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3ncncc3n2)cc1-
DOCK_SCAFFOLDc1ccc(CN(Cc2ccc(Oc3ccccc3)cc2)Cc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCORE-28.572700-
DOCK_SCORE-36.295500-
DOCK_SCORE-33.424500-
DOCK_SCORE-18.997600-
DOCK_SCORE-16.623900-
DOCK_SCORE-20.201000-
DOCK_SCORE-18.014900-
DOCK_SCORE-15.131400-
DOCK_SCORE_INTER-29.713100-
DOCK_SCORE_INTER-41.204300-
DOCK_SCORE_INTER-42.432700-
DOCK_SCORE_INTER-24.042300-
DOCK_SCORE_INTER-19.881400-
DOCK_SCORE_INTER-23.424900-
DOCK_SCORE_INTER-22.611600-
DOCK_SCORE_INTER-20.155500-
DOCK_SCORE_INTER_KCAL-7.096855-
DOCK_SCORE_INTER_KCAL-9.841482-
DOCK_SCORE_INTER_KCAL-10.134881-
DOCK_SCORE_INTER_KCAL-5.742407-
DOCK_SCORE_INTER_KCAL-4.748593-
DOCK_SCORE_INTER_KCAL-5.594944-
DOCK_SCORE_INTER_KCAL-5.400690-
DOCK_SCORE_INTER_KCAL-4.814061-
DOCK_SCORE_INTER_NORM-0.803058-
DOCK_SCORE_INTER_NORM-1.113630-
DOCK_SCORE_INTER_NORM-1.146830-
DOCK_SCORE_INTER_NORM-0.649791-
DOCK_SCORE_INTER_NORM-0.537335-
DOCK_SCORE_INTER_NORM-0.633104-
DOCK_SCORE_INTER_NORM-0.611124-
DOCK_SCORE_INTER_NORM-0.544743-
DOCK_SCORE_INTRA1.140430-
DOCK_SCORE_INTRA4.908760-
DOCK_SCORE_INTRA9.008180-
DOCK_SCORE_INTRA5.044690-
DOCK_SCORE_INTRA3.257450-
DOCK_SCORE_INTRA3.223910-
DOCK_SCORE_INTRA4.596720-
DOCK_SCORE_INTRA5.024080-
DOCK_SCORE_INTRA_KCAL0.272387-
DOCK_SCORE_INTRA_KCAL1.172438-
DOCK_SCORE_INTRA_KCAL2.151568-
DOCK_SCORE_INTRA_KCAL1.204904-
DOCK_SCORE_INTRA_KCAL0.778029-
DOCK_SCORE_INTRA_KCAL0.770018-
DOCK_SCORE_INTRA_KCAL1.097908-
DOCK_SCORE_INTRA_KCAL1.199981-
DOCK_SCORE_INTRA_NORM0.030822-
DOCK_SCORE_INTRA_NORM0.132669-
DOCK_SCORE_INTRA_NORM0.243464-
DOCK_SCORE_INTRA_NORM0.136343-
DOCK_SCORE_INTRA_NORM0.088039-
DOCK_SCORE_INTRA_NORM0.087133-
DOCK_SCORE_INTRA_NORM0.124236-
DOCK_SCORE_INTRA_NORM0.135786-
DOCK_SCORE_KCAL-6.824475-
DOCK_SCORE_KCAL-8.669035-
DOCK_SCORE_KCAL-7.983308-
DOCK_SCORE_KCAL-4.537501-
DOCK_SCORE_KCAL-3.970552-
DOCK_SCORE_KCAL-4.824928-
DOCK_SCORE_KCAL-4.302787-
DOCK_SCORE_KCAL-3.614074-
DOCK_SCORE_NORM-0.772235-
DOCK_SCORE_NORM-0.980960-
DOCK_SCORE_NORM-0.903366-
DOCK_SCORE_NORM-0.513448-
DOCK_SCORE_NORM-0.449296-
DOCK_SCORE_NORM-0.545972-
DOCK_SCORE_NORM-0.486888-
DOCK_SCORE_NORM-0.408957-
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_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_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_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_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_FORMULAC28H28N7O2+-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.170400-
DOCK_SOURCE_LOGP4.006600-
DOCK_SOURCE_LOGP3.170400-
DOCK_SOURCE_LOGP4.006600-
DOCK_SOURCE_LOGP3.170400-
DOCK_SOURCE_LOGP3.170400-
DOCK_SOURCE_LOGP3.170400-
DOCK_SOURCE_LOGP4.006600-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_MW494.579000-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_NAMEOHD_TB2022_21-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA126.500000-
DOCK_SOURCE_TPSA126.550000-
DOCK_SOURCE_TPSA126.500000-
DOCK_SOURCE_TPSA126.550000-
DOCK_SOURCE_TPSA126.500000-
DOCK_SOURCE_TPSA126.500000-
DOCK_SOURCE_TPSA126.500000-
DOCK_SOURCE_TPSA126.550000-
DOCK_STRAIN_DELTA29.098446-
DOCK_STRAIN_DELTA29.003890-
DOCK_STRAIN_DELTA26.769080-
DOCK_STRAIN_DELTA21.634647-
DOCK_STRAIN_DELTA25.618893-
DOCK_STRAIN_DELTA23.345402-
DOCK_STRAIN_DELTA32.111013-
DOCK_STRAIN_DELTA30.227750-
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_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS494.22989955609Da
FORMULAC28H28N7O2+-
HBA8-
HBD3-
LOGP3.1704000000000025-
MOL_WEIGHT494.57900000000024g/mol
QED_SCORE0.2852364083490986-
ROTATABLE_BONDS9-
TPSA126.5A^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
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 4.618637155274895 -28.5727 18 0.90 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 4.823152433370709 -33.4245 16 0.84 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 4.832421871029605 -20.201 11 0.85 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 1
native pose available
 5.121721553289744 -18.9976 18 0.86 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 3
native pose available
 5.142565175193588 -15.1314 10 0.77 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 4
native pose available
 5.158661328225735 -36.2955 15 0.79 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 3
native pose available
 6.391970965155197 -18.0149 10 0.83 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 7.1983409405374275 -16.6239 14 0.78 - Best pose
T03 — T03 4 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
304 4.618637155274895 -0.803058 -28.5727 10 21 18 0.90 0.57 0.80 0.80 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 29.1 Open pose
302 7.904069850528994 -0.906033 -25.6212 7 24 19 0.95 0.14 0.20 0.20 - no geometry warning; 19 clashes; 13 protein contact clashes; high strain Δ 29.4 Open pose
303 8.45361427934496 -0.798578 -23.1576 8 22 19 0.95 0.29 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.8 Open pose
305 10.742603935914689 -0.965604 -29.7543 10 21 17 0.85 0.57 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 29.8 Open pose
T08 — T08 4 poses · report dockmulti_91311c650f2e_T08
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
227 4.823152433370709 -1.14683 -33.4245 7 20 16 0.84 0.83 0.80 0.80 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 26.8 Open pose
228 5.235002079928121 -0.934212 -30.9377 5 18 16 0.84 0.83 0.80 0.80 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 27.7 Open pose
226 7.351286921462457 -1.00732 -33.1264 4 21 16 0.84 0.67 0.60 0.60 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 20.0 Open pose
229 8.291873648095919 -1.0842 -35.0367 11 20 18 0.95 0.83 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.2 Open pose
T15 — T15 2 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
197 4.832421871029605 -0.633104 -20.201 4 17 11 0.85 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 23.3 Open pose
196 7.475422160355843 -0.717527 -22.2933 7 21 13 1.00 - - - - no geometry warning; 16 clashes; 12 protein contact clashes; high strain Δ 33.3 Open pose
T09 — T09 1 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
197 5.121721553289744 -0.649791 -18.9976 4 19 18 0.86 0.43 0.50 0.50 - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 21.6 Open pose
T18 — T18 3 poses · report dockmulti_91311c650f2e_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
207 5.142565175193588 -0.544743 -15.1314 4 16 10 0.77 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 30.2 Open pose
205 8.645287298237387 -0.511082 -14.8838 3 14 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 25.8 Open pose
206 11.386361520289974 -0.546086 -14.5867 6 14 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 3 protein clashes; high strain Δ 25.2 Open pose
T07 — T07 4 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
204 5.158661328225735 -1.11363 -36.2955 9 21 15 0.79 0.83 0.80 0.80 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 29.0 Open pose
201 7.373429719771494 -1.03536 -33.075 7 20 18 0.95 0.83 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 26.2 Open pose
202 7.880459488386842 -1.14596 -33.7036 7 21 17 0.89 0.83 0.80 0.80 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
203 8.070886547796118 -1.0222 -30.5113 5 19 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 32.0 Open pose
T16 — T16 3 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
178 6.391970965155197 -0.611124 -18.0149 5 20 10 0.83 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 32.1 Open pose
176 9.267056293692587 -0.607051 -16.0283 5 15 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes; moderate strain Δ 17.4 Open pose
177 10.93161836458181 -0.600757 -17.5629 5 13 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 30.9 Open pose
T11 — T11 2 poses · report dockmulti_91311c650f2e_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
251 7.1983409405374275 -0.537335 -16.6239 3 15 14 0.78 0.20 0.40 0.25 - no geometry warning; 19 clashes; 10 protein contact clashes; high strain Δ 25.6 Open pose
252 7.895986744012289 -0.711971 -23.6267 8 16 15 0.83 0.60 0.60 0.75 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.1 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.
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