FAIRMol

Z26548007

ID 182

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1

Formula: C26H16N2O2S | MW: 420.4930000000001

LogP: 5.653680000000003 | TPSA: 69.96000000000001

HBA/HBD: 4/1 | RotB: 4

InChIKey: WBTLLPSATGFNIJ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Biphenyl Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×4 Metal chelator

Functional group

Carbonyl ×2 Amide Ketone Secondary amine Nitrile Sulfide

Ring system

Benzene ×4 Naphthalene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.884852-
DOCK_BASE_INTER_RANK-0.815569-
DOCK_BASE_INTER_RANK-1.031030-
DOCK_BASE_INTER_RANK-0.833854-
DOCK_BASE_INTER_RANK-0.811786-
DOCK_BASE_INTER_RANK-0.678561-
DOCK_BASE_INTER_RANK-0.662632-
DOCK_BASE_INTER_RANK-1.073490-
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_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK4.501030-
DOCK_FINAL_RANK6.019914-
DOCK_FINAL_RANK7.453164-
DOCK_FINAL_RANK4.988318-
DOCK_FINAL_RANK8.396671-
DOCK_FINAL_RANK6.546850-
DOCK_FINAL_RANK6.641415-
DOCK_FINAL_RANK6.072927-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP711-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
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::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
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:MET531-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
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_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO4351-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.628245-
DOCK_MAX_CLASH_OVERLAP0.628339-
DOCK_MAX_CLASH_OVERLAP0.628278-
DOCK_MAX_CLASH_OVERLAP0.628246-
DOCK_MAX_CLASH_OVERLAP0.628252-
DOCK_MAX_CLASH_OVERLAP0.628334-
DOCK_MAX_CLASH_OVERLAP0.628259-
DOCK_MAX_CLASH_OVERLAP0.628203-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.501030-
DOCK_PRE_RANK6.019914-
DOCK_PRE_RANK7.175583-
DOCK_PRE_RANK4.697162-
DOCK_PRE_RANK7.474193-
DOCK_PRE_RANK6.291403-
DOCK_PRE_RANK6.525288-
DOCK_PRE_RANK5.949012-
DOCK_PRIMARY_POSE_ID2832-
DOCK_PRIMARY_POSE_ID6068-
DOCK_PRIMARY_POSE_ID11950-
DOCK_PRIMARY_POSE_ID17080-
DOCK_PRIMARY_POSE_ID24703-
DOCK_PRIMARY_POSE_ID38186-
DOCK_PRIMARY_POSE_ID44173-
DOCK_PRIMARY_POSE_ID46138-
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_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
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:THR180;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;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:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:ASP71;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)Nc1ccccc1-
DOCK_SCORE-27.665300-
DOCK_SCORE-24.305800-
DOCK_SCORE-30.838600-
DOCK_SCORE-25.764200-
DOCK_SCORE-23.178700-
DOCK_SCORE-20.358100-
DOCK_SCORE-20.132000-
DOCK_SCORE-31.697500-
DOCK_SCORE_INTER-27.430400-
DOCK_SCORE_INTER-25.282600-
DOCK_SCORE_INTER-31.962000-
DOCK_SCORE_INTER-25.849500-
DOCK_SCORE_INTER-25.165400-
DOCK_SCORE_INTER-21.035400-
DOCK_SCORE_INTER-20.541600-
DOCK_SCORE_INTER-33.278300-
DOCK_SCORE_INTER_KCAL-6.551641-
DOCK_SCORE_INTER_KCAL-6.038648-
DOCK_SCORE_INTER_KCAL-7.633996-
DOCK_SCORE_INTER_KCAL-6.174050-
DOCK_SCORE_INTER_KCAL-6.010655-
DOCK_SCORE_INTER_KCAL-5.024221-
DOCK_SCORE_INTER_KCAL-4.906279-
DOCK_SCORE_INTER_KCAL-7.948389-
DOCK_SCORE_INTER_NORM-0.884852-
DOCK_SCORE_INTER_NORM-0.815569-
DOCK_SCORE_INTER_NORM-1.031030-
DOCK_SCORE_INTER_NORM-0.833854-
DOCK_SCORE_INTER_NORM-0.811786-
DOCK_SCORE_INTER_NORM-0.678561-
DOCK_SCORE_INTER_NORM-0.662632-
DOCK_SCORE_INTER_NORM-1.073490-
DOCK_SCORE_INTRA-0.234898-
DOCK_SCORE_INTRA0.976855-
DOCK_SCORE_INTRA1.123400-
DOCK_SCORE_INTRA0.085286-
DOCK_SCORE_INTRA1.986640-
DOCK_SCORE_INTRA0.677267-
DOCK_SCORE_INTRA0.409603-
DOCK_SCORE_INTRA1.580800-
DOCK_SCORE_INTRA_KCAL-0.056104-
DOCK_SCORE_INTRA_KCAL0.233318-
DOCK_SCORE_INTRA_KCAL0.268320-
DOCK_SCORE_INTRA_KCAL0.020370-
DOCK_SCORE_INTRA_KCAL0.474501-
DOCK_SCORE_INTRA_KCAL0.161763-
DOCK_SCORE_INTRA_KCAL0.097832-
DOCK_SCORE_INTRA_KCAL0.377568-
DOCK_SCORE_INTRA_NORM-0.007577-
DOCK_SCORE_INTRA_NORM0.031511-
DOCK_SCORE_INTRA_NORM0.036239-
DOCK_SCORE_INTRA_NORM0.002751-
DOCK_SCORE_INTRA_NORM0.064085-
DOCK_SCORE_INTRA_NORM0.021847-
DOCK_SCORE_INTRA_NORM0.013213-
DOCK_SCORE_INTRA_NORM0.050993-
DOCK_SCORE_KCAL-6.607746-
DOCK_SCORE_KCAL-5.805343-
DOCK_SCORE_KCAL-7.365676-
DOCK_SCORE_KCAL-6.153676-
DOCK_SCORE_KCAL-5.536140-
DOCK_SCORE_KCAL-4.862451-
DOCK_SCORE_KCAL-4.808448-
DOCK_SCORE_KCAL-7.570821-
DOCK_SCORE_NORM-0.892430-
DOCK_SCORE_NORM-0.784058-
DOCK_SCORE_NORM-0.994792-
DOCK_SCORE_NORM-0.831103-
DOCK_SCORE_NORM-0.747701-
DOCK_SCORE_NORM-0.656714-
DOCK_SCORE_NORM-0.649419-
DOCK_SCORE_NORM-1.022500-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_FORMULAC26H16N2O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_LOGP5.653680-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_MW420.493000-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
DOCK_SOURCE_NAMEZ26548007-
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_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_SOURCE_TPSA69.960000-
DOCK_STRAIN_DELTA11.256318-
DOCK_STRAIN_DELTA11.583738-
DOCK_STRAIN_DELTA16.626352-
DOCK_STRAIN_DELTA16.852598-
DOCK_STRAIN_DELTA27.374631-
DOCK_STRAIN_DELTA16.257454-
DOCK_STRAIN_DELTA13.935439-
DOCK_STRAIN_DELTA14.065252-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS420.093248752Da
FORMULAC26H16N2O2S-
HBA4-
HBD1-
LOGP5.653680000000003-
MOL_WEIGHT420.4930000000001g/mol
QED_SCORE0.3813148294139088-
ROTATABLE_BONDS4-
TPSA69.96000000000001A^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
T02 T02 dockmulti_91311c650f2e_T02 1
native pose available
 4.501030450910017 -27.6653 15 0.71 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 1
native pose available
 4.988317998919972 -25.7642 16 0.76 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 1
native pose available
 6.019914115663894 -24.3058 18 0.90 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 1
native pose available
 6.072926978953465 -31.6975 8 0.30 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 1
native pose available
 6.546849881890731 -20.3581 10 0.83 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 1
native pose available
 6.641414636785736 -20.132 9 0.69 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 7.453163605326336 -30.8386 14 0.74 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 1
native pose available
 8.396671088178499 -23.1787 16 1.00 - Best pose
T02 — T02 1 poses · report dockmulti_91311c650f2e_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
2832 4.501030450910017 -0.884852 -27.6653 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 19 clashes; 5 protein contact clashes 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
1883 4.988317998919972 -0.833854 -25.7642 2 17 16 0.76 0.14 0.17 0.17 - no geometry warning; 21 clashes; 4 protein contact clashes; moderate strain Δ 16.9 Open pose
T03 — T03 1 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
2750 6.019914115663894 -0.815569 -24.3058 1 20 18 0.90 0.00 0.00 0.00 - no geometry warning; 19 clashes; 10 protein contact clashes Open pose
T19 — T19 1 poses · report dockmulti_91311c650f2e_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
1405 6.072926978953465 -1.07349 -31.6975 4 22 8 0.30 0.08 0.20 0.25 - no geometry warning; 21 clashes; 9 protein contact clashes; moderate strain Δ 14.1 Open pose
T16 — T16 1 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
3545 6.546849881890731 -0.678561 -20.3581 1 14 10 0.83 - - - - no geometry warning; 19 clashes; 10 protein contact clashes; moderate strain Δ 16.3 Open pose
T18 — T18 1 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
2086 6.641414636785736 -0.662632 -20.132 3 14 9 0.69 - - - - no geometry warning; 22 clashes; 9 protein contact clashes; moderate strain Δ 13.9 Open pose
T07 — T07 1 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
1512 7.453163605326336 -1.03103 -30.8386 2 15 14 0.74 0.17 0.20 0.20 - no geometry warning; 23 clashes; 12 protein contact clashes; moderate strain Δ 16.6 Open pose
T12 — T12 1 poses · report dockmulti_91311c650f2e_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
1760 8.396671088178499 -0.811786 -23.1787 3 20 16 1.00 0.25 0.20 0.20 - no geometry warning; 22 clashes; 13 protein contact clashes; high strain Δ 27.4 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.

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