FAIRMol

OHD_TB2020_10

ID 817

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12

Formula: C26H23N3O3S | MW: 457.55500000000023

LogP: 4.348600000000004 | TPSA: 89.02000000000001

HBA/HBD: 5/1 | RotB: 8

InChIKey: QYQKUDXBZIVCDC-HCUHUEOSSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

Vinyl sulfone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfone Alkene

Ring system

Benzene ×3 Quinazoline Quinoxaline Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.738134-
DOCK_BASE_INTER_RANK-1.128910-
DOCK_BASE_INTER_RANK-0.734269-
DOCK_BASE_INTER_RANK-0.858721-
DOCK_BASE_INTER_RANK-0.858604-
DOCK_BASE_INTER_RANK-0.788754-
DOCK_BASE_INTER_RANK-0.798064-
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_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.145248-
DOCK_FINAL_RANK3.797990-
DOCK_FINAL_RANK1.258976-
DOCK_FINAL_RANK2.006493-
DOCK_FINAL_RANK1.644393-
DOCK_FINAL_RANK1.284631-
DOCK_FINAL_RANK3.783401-
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_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:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA301-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU511-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR541-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
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_OVERLAP0.682532-
DOCK_MAX_CLASH_OVERLAP0.682499-
DOCK_MAX_CLASH_OVERLAP0.682573-
DOCK_MAX_CLASH_OVERLAP0.682452-
DOCK_MAX_CLASH_OVERLAP0.682528-
DOCK_MAX_CLASH_OVERLAP0.682533-
DOCK_MAX_CLASH_OVERLAP0.682566-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.987171-
DOCK_PRE_RANK4.117961-
DOCK_PRE_RANK1.620604-
DOCK_PRE_RANK3.742390-
DOCK_PRE_RANK1.238593-
DOCK_PRE_RANK3.768913-
DOCK_PRE_RANK1.265788-
DOCK_PRIMARY_POSE_ID7489-
DOCK_PRIMARY_POSE_ID14261-
DOCK_PRIMARY_POSE_ID5462-
DOCK_PRIMARY_POSE_ID10199-
DOCK_PRIMARY_POSE_ID1407-
DOCK_PRIMARY_POSE_ID3430-
DOCK_PRIMARY_POSE_ID732-
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_t22-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR54;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA30;A:ALA48;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LEU51;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER86;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCAFFOLDO=C(NC(C=CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2nccnc12-
DOCK_SCORE-25.059800-
DOCK_SCORE-31.685900-
DOCK_SCORE-26.197100-
DOCK_SCORE-23.972500-
DOCK_SCORE-27.608900-
DOCK_SCORE-35.512100-
DOCK_SCORE-18.791800-
DOCK_SCORE_INTER-26.336100-
DOCK_SCORE_INTER-28.337800-
DOCK_SCORE_INTER-37.254000-
DOCK_SCORE_INTER-28.333900-
DOCK_SCORE_INTER-24.230900-
DOCK_SCORE_INTER-26.028900-
DOCK_SCORE_INTER-24.358400-
DOCK_SCORE_INTER_KCAL-6.216899-
DOCK_SCORE_INTER_KCAL-6.768370-
DOCK_SCORE_INTER_KCAL-6.290272-
DOCK_SCORE_INTER_KCAL-5.817906-
DOCK_SCORE_INTER_KCAL-6.767439-
DOCK_SCORE_INTER_KCAL-5.787454-
DOCK_SCORE_INTER_KCAL-8.897969-
DOCK_SCORE_INTER_NORM-0.738134-
DOCK_SCORE_INTER_NORM-0.798064-
DOCK_SCORE_INTER_NORM-0.858604-
DOCK_SCORE_INTER_NORM-0.734269-
DOCK_SCORE_INTER_NORM-1.128910-
DOCK_SCORE_INTER_NORM-0.788754-
DOCK_SCORE_INTER_NORM-0.858721-
DOCK_SCORE_INTRA-0.168203-
DOCK_SCORE_INTRA0.258383-
DOCK_SCORE_INTRA-3.351930-
DOCK_SCORE_INTRA3.277960-
DOCK_SCORE_INTRA-1.272790-
DOCK_SCORE_INTRA4.953240-
DOCK_SCORE_INTRA1.741810-
DOCK_SCORE_INTRA_KCAL-0.304001-
DOCK_SCORE_INTRA_KCAL-0.040175-
DOCK_SCORE_INTRA_KCAL1.183062-
DOCK_SCORE_INTRA_KCAL0.782928-
DOCK_SCORE_INTRA_KCAL0.416024-
DOCK_SCORE_INTRA_KCAL-0.800595-
DOCK_SCORE_INTRA_KCAL0.061714-
DOCK_SCORE_INTRA_NORM-0.005097-
DOCK_SCORE_INTRA_NORM0.007830-
DOCK_SCORE_INTRA_NORM0.099332-
DOCK_SCORE_INTRA_NORM-0.038569-
DOCK_SCORE_INTRA_NORM0.052782-
DOCK_SCORE_INTRA_NORM-0.101574-
DOCK_SCORE_INTRA_NORM0.150098-
DOCK_SCORE_KCAL-6.594275-
DOCK_SCORE_KCAL-6.257073-
DOCK_SCORE_KCAL-4.488346-
DOCK_SCORE_KCAL-5.725736-
DOCK_SCORE_KCAL-7.568050-
DOCK_SCORE_KCAL-5.985433-
DOCK_SCORE_KCAL-8.481923-
DOCK_SCORE_NORM-0.569450-
DOCK_SCORE_NORM-0.960177-
DOCK_SCORE_NORM-0.726439-
DOCK_SCORE_NORM-0.793851-
DOCK_SCORE_NORM-0.759389-
DOCK_SCORE_NORM-1.076130-
DOCK_SCORE_NORM-0.836634-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.613333-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.018586-
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_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_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_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_FORMULAC26H23N3O3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_LOGP4.348600-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_MW457.555000-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_NAMEOHD_TB2020_10-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA89.020000-
DOCK_SOURCE_TPSA89.020000-
DOCK_SOURCE_TPSA89.020000-
DOCK_SOURCE_TPSA89.020000-
DOCK_SOURCE_TPSA89.020000-
DOCK_SOURCE_TPSA89.020000-
DOCK_SOURCE_TPSA89.020000-
DOCK_STRAIN_DELTA14.887699-
DOCK_STRAIN_DELTA15.330270-
DOCK_STRAIN_DELTA16.278950-
DOCK_STRAIN_DELTA21.691418-
DOCK_STRAIN_DELTA30.134435-
DOCK_STRAIN_DELTA22.930724-
DOCK_STRAIN_DELTA19.094002-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT09-
DOCK_TARGETT06-
DOCK_TARGETT16-
DOCK_TARGETT02-
DOCK_TARGETT22-
EXACT_MASS457.146012596Da
FORMULAC26H23N3O3S-
HBA5-
HBD1-
LOGP4.348600000000004-
MOL_WEIGHT457.55500000000023g/mol
QED_SCORE0.4249548880572175-
ROTATABLE_BONDS8-
TPSA89.02000000000001A^2

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
T16 T16 selection_import_t16 1
native pose available
 1.2589756476681964 -23.9725 7 0.58 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.2846306462329395 -26.1971 17 0.81 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.64439314658582 -27.6089 16 0.76 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.006493080769267 -31.6859 14 0.70 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.7834009867499323 -18.7918 15 0.71 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.797990261558485 -35.5121 11 0.52 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.145248198318568 -25.0598 15 0.94 - Best pose
T16 — T16 1 poses · report selection_import_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
34 1.2589756476681964 -0.734269 -23.9725 1 15 7 0.58 - - - - no geometry warning; 14 clashes; 2 protein contact clashes Open pose
T09 — T09 1 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
44 1.2846306462329395 -0.788754 -26.1971 1 19 17 0.81 0.14 0.17 0.17 - no geometry warning; 14 clashes; 3 protein contact clashes Open pose
T02 — T02 1 poses · report selection_import_t02
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
54 1.64439314658582 -0.798064 -27.6089 3 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
T03 — T03 1 poses · report selection_import_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
52 2.006493080769267 -0.858604 -31.6859 2 16 14 0.70 0.29 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash Open pose
T06 — T06 1 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
44 3.7834009867499323 -0.738134 -18.7918 4 17 15 0.71 0.20 0.25 0.25 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 30.1 Open pose
T22 — T22 1 poses · report selection_import_t22
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
23 3.797990261558485 -1.12891 -35.5121 7 22 11 0.52 0.40 0.36 0.36 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.9 Open pose
T12 — T12 1 poses · report selection_import_t12
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
37 4.145248198318568 -0.858721 -25.0598 7 18 15 0.94 0.50 0.50 0.50 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.7 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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