FAIRMol

Z45925616

ID 544

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: O=C(Nc1ccc(Cl)cc1)/C(=C\c1cccc(O)c1)c1nc2ccccc2s1

Formula: C22H15ClN2O2S | MW: 406.8940000000001

LogP: 5.834600000000004 | TPSA: 62.22

HBA/HBD: 4/2 | RotB: 4

InChIKey: WLIAEGLNJRYXSH-QGOAFFKASA-N

Recognized patterns

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

Bio motif

Acrylamide Michael acceptor Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Chlorine Enone Alkene

Ring system

Benzene ×3 Benzothiazole Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.790025-
DOCK_BASE_INTER_RANK-0.870322-
DOCK_BASE_INTER_RANK-0.801575-
DOCK_BASE_INTER_RANK-0.760193-
DOCK_BASE_INTER_RANK-0.735557-
DOCK_BASE_INTER_RANK-0.577223-
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_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.050306-
DOCK_FINAL_RANK2.996361-
DOCK_FINAL_RANK3.689900-
DOCK_FINAL_RANK5.702952-
DOCK_FINAL_RANK6.284865-
DOCK_FINAL_RANK3.705717-
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:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3991-
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:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
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: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:SER861-
DOCK_IFP::B:THR831-
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_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_OVERLAP0.624040-
DOCK_MAX_CLASH_OVERLAP0.623947-
DOCK_MAX_CLASH_OVERLAP0.624045-
DOCK_MAX_CLASH_OVERLAP0.624017-
DOCK_MAX_CLASH_OVERLAP0.623875-
DOCK_MAX_CLASH_OVERLAP0.623914-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.728883-
DOCK_PRE_RANK2.934409-
DOCK_PRE_RANK3.689900-
DOCK_PRE_RANK5.123605-
DOCK_PRE_RANK5.933141-
DOCK_PRE_RANK3.550166-
DOCK_PRIMARY_POSE_ID6188-
DOCK_PRIMARY_POSE_ID17240-
DOCK_PRIMARY_POSE_ID22425-
DOCK_PRIMARY_POSE_ID34306-
DOCK_PRIMARY_POSE_ID38266-
DOCK_PRIMARY_POSE_ID49291-
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_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;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:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397-
DOCK_SCAFFOLDO=C(Nc1ccccc1)C(=Cc1ccccc1)c1nc2ccccc2s1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)C(=Cc1ccccc1)c1nc2ccccc2s1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)C(=Cc1ccccc1)c1nc2ccccc2s1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)C(=Cc1ccccc1)c1nc2ccccc2s1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)C(=Cc1ccccc1)c1nc2ccccc2s1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)C(=Cc1ccccc1)c1nc2ccccc2s1-
DOCK_SCORE-23.239800-
DOCK_SCORE-27.629300-
DOCK_SCORE-22.675100-
DOCK_SCORE-17.157200-
DOCK_SCORE-21.605000-
DOCK_SCORE-16.697700-
DOCK_SCORE_INTER-22.120700-
DOCK_SCORE_INTER-24.369000-
DOCK_SCORE_INTER-22.444100-
DOCK_SCORE_INTER-21.285400-
DOCK_SCORE_INTER-20.595600-
DOCK_SCORE_INTER-16.162300-
DOCK_SCORE_INTER_KCAL-5.283441-
DOCK_SCORE_INTER_KCAL-5.820438-
DOCK_SCORE_INTER_KCAL-5.360684-
DOCK_SCORE_INTER_KCAL-5.083933-
DOCK_SCORE_INTER_KCAL-4.919177-
DOCK_SCORE_INTER_KCAL-3.860301-
DOCK_SCORE_INTER_NORM-0.790025-
DOCK_SCORE_INTER_NORM-0.870322-
DOCK_SCORE_INTER_NORM-0.801575-
DOCK_SCORE_INTER_NORM-0.760193-
DOCK_SCORE_INTER_NORM-0.735557-
DOCK_SCORE_INTER_NORM-0.577223-
DOCK_SCORE_INTRA-1.119130-
DOCK_SCORE_INTRA-3.260270-
DOCK_SCORE_INTRA-0.231014-
DOCK_SCORE_INTRA3.960820-
DOCK_SCORE_INTRA-1.009420-
DOCK_SCORE_INTRA-0.535471-
DOCK_SCORE_INTRA_KCAL-0.267300-
DOCK_SCORE_INTRA_KCAL-0.778702-
DOCK_SCORE_INTRA_KCAL-0.055177-
DOCK_SCORE_INTRA_KCAL0.946026-
DOCK_SCORE_INTRA_KCAL-0.241096-
DOCK_SCORE_INTRA_KCAL-0.127895-
DOCK_SCORE_INTRA_NORM-0.039969-
DOCK_SCORE_INTRA_NORM-0.116438-
DOCK_SCORE_INTRA_NORM-0.008250-
DOCK_SCORE_INTRA_NORM0.141458-
DOCK_SCORE_INTRA_NORM-0.036051-
DOCK_SCORE_INTRA_NORM-0.019124-
DOCK_SCORE_KCAL-5.550733-
DOCK_SCORE_KCAL-6.599148-
DOCK_SCORE_KCAL-5.415857-
DOCK_SCORE_KCAL-4.097929-
DOCK_SCORE_KCAL-5.160268-
DOCK_SCORE_KCAL-3.988179-
DOCK_SCORE_NORM-0.829994-
DOCK_SCORE_NORM-0.986760-
DOCK_SCORE_NORM-0.809825-
DOCK_SCORE_NORM-0.612759-
DOCK_SCORE_NORM-0.771607-
DOCK_SCORE_NORM-0.596347-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.167336-
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_NORM0.005976-
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_FILEresults_T03_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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC22H15ClN2O2S-
DOCK_SOURCE_FORMULAC22H15ClN2O2S-
DOCK_SOURCE_FORMULAC22H15ClN2O2S-
DOCK_SOURCE_FORMULAC22H15ClN2O2S-
DOCK_SOURCE_FORMULAC22H15ClN2O2S-
DOCK_SOURCE_FORMULAC22H15ClN2O2S-
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_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_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP5.834600-
DOCK_SOURCE_LOGP5.834600-
DOCK_SOURCE_LOGP5.834600-
DOCK_SOURCE_LOGP5.834600-
DOCK_SOURCE_LOGP5.834600-
DOCK_SOURCE_LOGP5.834600-
DOCK_SOURCE_MW406.894000-
DOCK_SOURCE_MW406.894000-
DOCK_SOURCE_MW406.894000-
DOCK_SOURCE_MW406.894000-
DOCK_SOURCE_MW406.894000-
DOCK_SOURCE_MW406.894000-
DOCK_SOURCE_NAMEZ45925616-
DOCK_SOURCE_NAMEZ45925616-
DOCK_SOURCE_NAMEZ45925616-
DOCK_SOURCE_NAMEZ45925616-
DOCK_SOURCE_NAMEZ45925616-
DOCK_SOURCE_NAMEZ45925616-
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_TPSA62.220000-
DOCK_SOURCE_TPSA62.220000-
DOCK_SOURCE_TPSA62.220000-
DOCK_SOURCE_TPSA62.220000-
DOCK_SOURCE_TPSA62.220000-
DOCK_SOURCE_TPSA62.220000-
DOCK_STRAIN_DELTA17.357053-
DOCK_STRAIN_DELTA13.032523-
DOCK_STRAIN_DELTA10.216785-
DOCK_STRAIN_DELTA21.655769-
DOCK_STRAIN_DELTA17.862070-
DOCK_STRAIN_DELTA14.592512-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS406.05427640000005Da
FORMULAC22H15ClN2O2S-
HBA4-
HBD2-
LOGP5.834600000000004-
MOL_WEIGHT406.8940000000001g/mol
QED_SCORE0.4186429523302972-
ROTATABLE_BONDS4-
TPSA62.22A^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
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 2.9963607481740455 -27.6293 17 0.81 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 3.689900294712992 -22.6751 12 0.67 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 3.705716829060318 -16.6977 7 0.88 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 4
native pose available
 4.050305824450855 -23.2398 9 0.45 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 5.702951618806277 -17.1572 8 0.62 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 6.284865441525752 -21.605 7 0.58 - Best pose
T09 — T09 4 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
2043 2.9963607481740455 -0.870322 -27.6293 3 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 13.0 Open pose
2044 5.069101694248104 -0.797811 -23.0137 2 14 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 17.2 Open pose
2045 5.778366047235093 -0.693995 -21.3166 1 16 15 0.71 0.14 0.17 0.17 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 27.2 Open pose
2046 6.1878097351617845 -0.74483 -22.2983 2 15 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 18.6 Open pose
T11 — T11 4 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
1909 3.689900294712992 -0.801575 -22.6751 4 12 12 0.67 0.80 0.80 0.75 - no geometry warning; 10 clashes; 7 protein contact clashes Open pose
1907 6.216464626402162 -0.914844 -25.1026 4 13 13 0.72 0.80 0.80 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1908 8.699957135349466 -0.783758 -15.2456 2 17 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; moderate strain Δ 14.9 Open pose
1910 9.791668457905187 -0.727799 -12.3201 3 17 11 0.61 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 37.4 Open pose
T20 — T20 4 poses · report dockmulti_91311c650f2e_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
2326 3.705716829060318 -0.577223 -16.6977 2 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 14.6 Open pose
2327 5.201536113397625 -0.669419 -17.579 3 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
2328 6.820727394998152 -0.564702 -17.1982 2 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 16.6 Open pose
2329 11.561716334351372 -0.596354 -14.53 3 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 20.4 Open 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
2870 4.050305824450855 -0.790025 -23.2398 3 11 9 0.45 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 17.4 Open pose
2871 7.10882567693303 -0.986494 -24.6981 2 17 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.1 Open pose
2868 7.791682645393914 -0.851972 -20.1413 4 18 14 0.70 0.29 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 23.1 Open pose
2869 8.288375686376511 -1.06292 -27.7872 2 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 22.3 Open pose
T15 — T15 4 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
3464 5.702951618806277 -0.760193 -17.1572 2 13 8 0.62 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 21.7 Open pose
3463 6.415741126707506 -0.828835 -18.3728 2 16 9 0.69 - - - - no geometry warning; 12 clashes; 14 protein contact clashes; moderate strain Δ 20.0 Open pose
3465 6.270855112040639 -0.784948 -21.9872 1 15 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
3462 7.162171496558556 -0.789896 -19.4096 3 17 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 16.1 Open pose
T16 — T16 4 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
3625 6.284865441525752 -0.735557 -21.605 1 13 7 0.58 - - - - no geometry warning; 13 clashes; 13 protein contact clashes; moderate strain Δ 17.9 Open pose
3627 6.663919820193825 -0.749836 -23.5599 2 11 6 0.50 - - - - no geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 18.9 Open pose
3628 6.402791360590602 -0.694176 -19.7207 4 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.2 Open pose
3626 6.622495608429628 -0.807393 -24.035 2 16 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 15.5 Open pose

Heterocycles & Functional Groups

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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

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

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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

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