FAIRMol

Z73416904

ID 1229

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1

Formula: C21H22N4O5S | MW: 442.4970000000001

LogP: 0.8029000000000002 | TPSA: 121.46000000000001

HBA/HBD: 6/2 | RotB: 6

InChIKey: XGBVCCBASMYSQP-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Ether

Ring system

Benzene ×2 Pyridazine Cinnoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.876746-
DOCK_BASE_INTER_RANK-0.743905-
DOCK_BASE_INTER_RANK-0.901399-
DOCK_BASE_INTER_RANK-0.923116-
DOCK_BASE_INTER_RANK-0.679833-
DOCK_BASE_INTER_RANK-1.036510-
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_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.033899-
DOCK_FINAL_RANK1.602650-
DOCK_FINAL_RANK2.159149-
DOCK_FINAL_RANK1.730658-
DOCK_FINAL_RANK3.080838-
DOCK_FINAL_RANK4.492733-
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_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:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
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:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
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:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
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_OVERLAP0.614545-
DOCK_MAX_CLASH_OVERLAP0.614446-
DOCK_MAX_CLASH_OVERLAP0.614629-
DOCK_MAX_CLASH_OVERLAP0.625188-
DOCK_MAX_CLASH_OVERLAP0.614563-
DOCK_MAX_CLASH_OVERLAP0.614527-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.010268-
DOCK_PRE_RANK1.581817-
DOCK_PRE_RANK2.136072-
DOCK_PRE_RANK1.697578-
DOCK_PRE_RANK3.051940-
DOCK_PRE_RANK4.463614-
DOCK_PRIMARY_POSE_ID1762-
DOCK_PRIMARY_POSE_ID3741-
DOCK_PRIMARY_POSE_ID7132-
DOCK_PRIMARY_POSE_ID7806-
DOCK_PRIMARY_POSE_ID13262-
DOCK_PRIMARY_POSE_ID14595-
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_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
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:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:HIS461;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1-
DOCK_SCAFFOLDO=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1-
DOCK_SCORE-27.105600-
DOCK_SCORE-21.857100-
DOCK_SCORE-28.065600-
DOCK_SCORE-29.735200-
DOCK_SCORE-20.091800-
DOCK_SCORE-31.424500-
DOCK_SCORE_INTER-27.179100-
DOCK_SCORE_INTER-23.061000-
DOCK_SCORE_INTER-27.943400-
DOCK_SCORE_INTER-28.616600-
DOCK_SCORE_INTER-21.074800-
DOCK_SCORE_INTER-32.131900-
DOCK_SCORE_INTER_KCAL-6.491619-
DOCK_SCORE_INTER_KCAL-5.508028-
DOCK_SCORE_INTER_KCAL-6.674169-
DOCK_SCORE_INTER_KCAL-6.834960-
DOCK_SCORE_INTER_KCAL-5.033632-
DOCK_SCORE_INTER_KCAL-7.674576-
DOCK_SCORE_INTER_NORM-0.876746-
DOCK_SCORE_INTER_NORM-0.743905-
DOCK_SCORE_INTER_NORM-0.901399-
DOCK_SCORE_INTER_NORM-0.923116-
DOCK_SCORE_INTER_NORM-0.679833-
DOCK_SCORE_INTER_NORM-1.036510-
DOCK_SCORE_INTRA0.073526-
DOCK_SCORE_INTRA0.188308-
DOCK_SCORE_INTRA-0.122245-
DOCK_SCORE_INTRA-1.118650-
DOCK_SCORE_INTRA0.983013-
DOCK_SCORE_INTRA0.707470-
DOCK_SCORE_INTRA_KCAL0.017561-
DOCK_SCORE_INTRA_KCAL0.044977-
DOCK_SCORE_INTRA_KCAL-0.029198-
DOCK_SCORE_INTRA_KCAL-0.267185-
DOCK_SCORE_INTRA_KCAL0.234789-
DOCK_SCORE_INTRA_KCAL0.168976-
DOCK_SCORE_INTRA_NORM0.002372-
DOCK_SCORE_INTRA_NORM0.006074-
DOCK_SCORE_INTRA_NORM-0.003943-
DOCK_SCORE_INTRA_NORM-0.036085-
DOCK_SCORE_INTRA_NORM0.031710-
DOCK_SCORE_INTRA_NORM0.022822-
DOCK_SCORE_KCAL-6.474064-
DOCK_SCORE_KCAL-5.220481-
DOCK_SCORE_KCAL-6.703356-
DOCK_SCORE_KCAL-7.102134-
DOCK_SCORE_KCAL-4.798846-
DOCK_SCORE_KCAL-7.505616-
DOCK_SCORE_NORM-0.874374-
DOCK_SCORE_NORM-0.705069-
DOCK_SCORE_NORM-0.905342-
DOCK_SCORE_NORM-0.959202-
DOCK_SCORE_NORM-0.648123-
DOCK_SCORE_NORM-1.013690-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.015600-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.032761-
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_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_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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H22N4O5S-
DOCK_SOURCE_FORMULAC21H22N4O5S-
DOCK_SOURCE_FORMULAC21H22N4O5S-
DOCK_SOURCE_FORMULAC21H22N4O5S-
DOCK_SOURCE_FORMULAC21H22N4O5S-
DOCK_SOURCE_FORMULAC21H22N4O5S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP0.802900-
DOCK_SOURCE_LOGP0.802900-
DOCK_SOURCE_LOGP0.802900-
DOCK_SOURCE_LOGP0.802900-
DOCK_SOURCE_LOGP0.802900-
DOCK_SOURCE_LOGP0.802900-
DOCK_SOURCE_MW442.497000-
DOCK_SOURCE_MW442.497000-
DOCK_SOURCE_MW442.497000-
DOCK_SOURCE_MW442.497000-
DOCK_SOURCE_MW442.497000-
DOCK_SOURCE_MW442.497000-
DOCK_SOURCE_NAMEZ73416904-
DOCK_SOURCE_NAMEZ73416904-
DOCK_SOURCE_NAMEZ73416904-
DOCK_SOURCE_NAMEZ73416904-
DOCK_SOURCE_NAMEZ73416904-
DOCK_SOURCE_NAMEZ73416904-
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_TPSA121.460000-
DOCK_SOURCE_TPSA121.460000-
DOCK_SOURCE_TPSA121.460000-
DOCK_SOURCE_TPSA121.460000-
DOCK_SOURCE_TPSA121.460000-
DOCK_SOURCE_TPSA121.460000-
DOCK_STRAIN_DELTA18.969962-
DOCK_STRAIN_DELTA16.671282-
DOCK_STRAIN_DELTA18.531548-
DOCK_STRAIN_DELTA25.526646-
DOCK_STRAIN_DELTA22.808769-
DOCK_STRAIN_DELTA22.958437-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS442.131090804Da
FORMULAC21H22N4O5S-
HBA6-
HBD2-
LOGP0.8029000000000002-
MOL_WEIGHT442.4970000000001g/mol
QED_SCORE0.582553328884696-
ROTATABLE_BONDS6-
TPSA121.46000000000001A^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
T06 T06 selection_import_t06 1
native pose available
 1.6026500140535416 -21.8571 14 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 1.7306580484949365 -29.7352 13 0.81 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.0338986117039672 -27.1056 10 0.50 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.1591494369409356 -28.0656 15 0.83 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.080838426070046 -20.0918 6 0.75 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.492732902768604 -31.4245 15 0.71 - Best 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
355 1.6026500140535416 -0.743905 -21.8571 2 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes 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
354 1.7306580484949365 -0.923116 -29.7352 11 16 13 0.81 0.67 0.70 0.70 - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 25.5 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
407 2.0338986117039672 -0.876746 -27.1056 4 15 10 0.50 0.29 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash Open pose
T11 — T11 1 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
358 2.1591494369409356 -0.901399 -28.0656 4 15 15 0.83 0.60 0.60 0.50 - no geometry warning; 11 clashes; 1 protein clash 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
383 3.080838426070046 -0.679833 -20.0918 4 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.8 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
357 4.492732902768604 -1.03651 -31.4245 13 23 15 0.71 0.33 0.36 0.36 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.0 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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