FAIRMol

Z16027953

ID 1203

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (30)
2D structure

SMILES: C[C@@H](OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccc(C(N)=O)cc1

Formula: C21H18N2O6 | MW: 394.3830000000001

LogP: 2.533900000000001 | TPSA: 138.95

HBA/HBD: 6/4 | RotB: 5

InChIKey: KBLJJKCBSFLRHC-LLVKDONJSA-N

Recognized patterns

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

Bio motif

Hydroquinone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×3 Metal chelator ×3

Functional group

Carbonyl ×3 Amide ×2 Ester Primary amine Secondary amine Phenol ×2 Ether

Ring system

Benzene ×3 Naphthalene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.771590-
DOCK_BASE_INTER_RANK-0.989691-
DOCK_BASE_INTER_RANK-0.815377-
DOCK_BASE_INTER_RANK-0.580681-
DOCK_BASE_INTER_RANK-1.046120-
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_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK5.551449-
DOCK_FINAL_RANK7.497949-
DOCK_FINAL_RANK5.191090-
DOCK_FINAL_RANK5.762804-
DOCK_FINAL_RANK5.003438-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA431-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL421-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLY1571-
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:TYR1621-
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:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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_MAX_CLASH_OVERLAP0.614023-
DOCK_MAX_CLASH_OVERLAP0.613960-
DOCK_MAX_CLASH_OVERLAP0.614072-
DOCK_MAX_CLASH_OVERLAP0.614812-
DOCK_MAX_CLASH_OVERLAP0.613996-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.992636-
DOCK_PRE_RANK6.411444-
DOCK_PRE_RANK4.667322-
DOCK_PRE_RANK5.309571-
DOCK_PRE_RANK4.279745-
DOCK_PRIMARY_POSE_ID9742-
DOCK_PRIMARY_POSE_ID11632-
DOCK_PRIMARY_POSE_ID16801-
DOCK_PRIMARY_POSE_ID29719-
DOCK_PRIMARY_POSE_ID45810-
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_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
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:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;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:ARG97;B:GLY157;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ALA43;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP44;A:GLU384;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285;A:VAL42-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLU202;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(COC(=O)c1ccc2ccccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2ccccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2ccccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2ccccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2ccccc2c1)Nc1ccccc1-
DOCK_SCORE-16.356100-
DOCK_SCORE-18.820200-
DOCK_SCORE-21.997400-
DOCK_SCORE-8.869500-
DOCK_SCORE-27.080700-
DOCK_SCORE_INTER-22.376100-
DOCK_SCORE_INTER-28.701000-
DOCK_SCORE_INTER-23.645900-
DOCK_SCORE_INTER-16.839800-
DOCK_SCORE_INTER-30.337500-
DOCK_SCORE_INTER_KCAL-5.344442-
DOCK_SCORE_INTER_KCAL-6.855119-
DOCK_SCORE_INTER_KCAL-5.647729-
DOCK_SCORE_INTER_KCAL-4.022119-
DOCK_SCORE_INTER_KCAL-7.245991-
DOCK_SCORE_INTER_NORM-0.771590-
DOCK_SCORE_INTER_NORM-0.989691-
DOCK_SCORE_INTER_NORM-0.815377-
DOCK_SCORE_INTER_NORM-0.580681-
DOCK_SCORE_INTER_NORM-1.046120-
DOCK_SCORE_INTRA3.110210-
DOCK_SCORE_INTRA9.880800-
DOCK_SCORE_INTRA1.648570-
DOCK_SCORE_INTRA7.684240-
DOCK_SCORE_INTRA3.256820-
DOCK_SCORE_INTRA_KCAL0.742861-
DOCK_SCORE_INTRA_KCAL2.359990-
DOCK_SCORE_INTRA_KCAL0.393754-
DOCK_SCORE_INTRA_KCAL1.835350-
DOCK_SCORE_INTRA_KCAL0.777878-
DOCK_SCORE_INTRA_NORM0.107248-
DOCK_SCORE_INTRA_NORM0.340717-
DOCK_SCORE_INTRA_NORM0.056847-
DOCK_SCORE_INTRA_NORM0.264974-
DOCK_SCORE_INTRA_NORM0.112304-
DOCK_SCORE_KCAL-3.906589-
DOCK_SCORE_KCAL-4.495129-
DOCK_SCORE_KCAL-5.253991-
DOCK_SCORE_KCAL-2.118445-
DOCK_SCORE_KCAL-6.468117-
DOCK_SCORE_NORM-0.564003-
DOCK_SCORE_NORM-0.648973-
DOCK_SCORE_NORM-0.758530-
DOCK_SCORE_NORM-0.305845-
DOCK_SCORE_NORM-0.933817-
DOCK_SCORE_RESTR2.909810-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.286022-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.100338-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.009863-
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_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_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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC21H18N2O6-
DOCK_SOURCE_FORMULAC21H18N2O6-
DOCK_SOURCE_FORMULAC21H18N2O6-
DOCK_SOURCE_FORMULAC21H18N2O6-
DOCK_SOURCE_FORMULAC21H18N2O6-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.533900-
DOCK_SOURCE_LOGP2.533900-
DOCK_SOURCE_LOGP2.533900-
DOCK_SOURCE_LOGP2.533900-
DOCK_SOURCE_LOGP2.533900-
DOCK_SOURCE_MW394.383000-
DOCK_SOURCE_MW394.383000-
DOCK_SOURCE_MW394.383000-
DOCK_SOURCE_MW394.383000-
DOCK_SOURCE_MW394.383000-
DOCK_SOURCE_NAMEZ16027953-
DOCK_SOURCE_NAMEZ16027953-
DOCK_SOURCE_NAMEZ16027953-
DOCK_SOURCE_NAMEZ16027953-
DOCK_SOURCE_NAMEZ16027953-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA138.950000-
DOCK_SOURCE_TPSA138.950000-
DOCK_SOURCE_TPSA138.950000-
DOCK_SOURCE_TPSA138.950000-
DOCK_SOURCE_TPSA138.950000-
DOCK_STRAIN_DELTA21.313552-
DOCK_STRAIN_DELTA30.108414-
DOCK_STRAIN_DELTA20.729461-
DOCK_STRAIN_DELTA19.553893-
DOCK_STRAIN_DELTA24.061557-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT19-
EXACT_MASS394.11648629599995Da
FORMULAC21H18N2O6-
HBA6-
HBD4-
LOGP2.533900000000001-
MOL_WEIGHT394.3830000000001g/mol
QED_SCORE0.38734727616065656-
ROTATABLE_BONDS5-
TPSA138.95A^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
T19 T19 dockmulti_91311c650f2e_T19 6
native pose available
 5.003438419027329 -27.0807 9 0.33 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 5.1910895123134075 -21.9974 15 0.71 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 6
native pose available
 5.551448951917198 -16.3561 14 0.67 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 5.762804483422982 -8.8695 7 0.47 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 7.497948552462457 -18.8202 13 0.68 - Best pose
T19 — T19 6 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
1077 5.003438419027329 -1.04612 -27.0807 11 23 9 0.33 0.17 0.40 0.25 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.1 Open pose
1081 7.351840382609471 -0.99993 -24.2698 9 23 9 0.33 0.17 0.40 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.3 Open pose
1076 9.681030475258796 -0.933328 -19.2815 6 19 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
1080 10.389098008978085 -1.07129 -19.5439 6 19 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 34.1 Open pose
1078 11.897146124212874 -1.01195 -18.6481 8 19 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 42.4 Open pose
1079 12.37917067131761 -0.953674 -14.2889 8 19 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 38.2 Open pose
T09 — T09 6 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
1604 5.1910895123134075 -0.815377 -21.9974 6 15 15 0.71 0.71 0.67 0.67 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 20.7 Open pose
1608 5.33148680171199 -0.767169 -27.1261 7 16 16 0.76 0.71 0.67 0.67 - no geometry warning; 16 clashes; 8 protein contact clashes; moderate strain Δ 16.8 Open pose
1605 5.595679038556167 -0.763376 -19.0878 5 21 20 0.95 0.57 0.67 0.67 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 24.0 Open pose
1606 5.931587814186224 -0.628975 -14.4266 6 18 13 0.62 0.29 0.33 0.33 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 20.4 Open pose
1607 6.386067244284125 -0.781274 -20.0784 3 17 16 0.76 0.29 0.33 0.33 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.3 Open pose
1603 9.05979073358385 -0.745663 -19.6442 12 16 12 0.57 0.43 0.67 0.67 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 28.5 Open pose
T06 — T06 6 poses · report dockmulti_91311c650f2e_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
1163 5.551448951917198 -0.77159 -16.3561 4 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 21.3 Open pose
1164 6.094346852211321 -0.766971 -10.1997 3 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 42.1 Open pose
1162 6.444413830024239 -0.835369 -9.13326 4 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 42.3 Open pose
1166 6.475041900743294 -0.836178 -14.6246 4 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 25.7 Open pose
1165 12.644067386113937 -0.776387 -2.86358 4 15 13 0.62 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 49.3 Open pose
1167 12.696086250357059 -0.73911 -10.8795 5 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 22.3 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_T14
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
1698 5.762804483422982 -0.580681 -8.8695 9 14 7 0.47 0.17 0.40 0.40 - no geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 19.6 Open pose
1695 6.640473401922036 -0.750944 -17.3946 7 12 9 0.60 0.33 0.40 0.40 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 35.6 Open pose
1693 6.862943417541378 -0.607459 -13.793 8 17 7 0.47 0.67 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.4 Open pose
1694 8.838393030440574 -0.646642 -17.0159 6 16 9 0.60 0.00 0.00 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 18.8 Open pose
1697 9.696589521284785 -0.583552 -16.0209 7 14 7 0.47 0.17 0.20 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 23.1 Open pose
1696 10.07190966349914 -0.726935 -18.2131 9 16 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 25.4 Open pose
T07 — T07 6 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
1194 7.497948552462457 -0.989691 -18.8202 7 14 13 0.68 0.50 0.40 0.40 - no geometry warning; 14 clashes; 15 protein contact clashes; high strain Δ 30.1 Open pose
1193 8.30331011879626 -1.03911 -20.7889 8 20 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.3 Open pose
1198 8.936511162310344 -0.9705 -20.3664 8 15 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 25.7 Open pose
1195 9.180771122448231 -0.98797 -20.7422 7 20 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.0 Open pose
1197 9.58358171648457 -0.901259 -8.96109 9 17 16 0.84 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 43.0 Open pose
1196 10.208847296040425 -0.977842 -16.8413 4 13 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 30.7 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.
Requires ANTHROPIC_API_KEY environment variable.