FAIRMol

Z56784505

ID 37

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Br)cc1)c1cccs1

Formula: C23H19BrN4O2S | MW: 495.40200000000016

LogP: 4.4833000000000025 | TPSA: 86.35

HBA/HBD: 4/3 | RotB: 7

InChIKey: OHFBWJDDFOHHKS-VEDIRDOVSA-N

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Bromine Imine

Ring system

Benzene ×2 Indole Pyrrole Thiophene Isoindole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.686349-
DOCK_BASE_INTER_RANK-0.916555-
DOCK_BASE_INTER_RANK-0.759247-
DOCK_BASE_INTER_RANK-0.792111-
DOCK_BASE_INTER_RANK-0.533805-
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_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK2.999775-
DOCK_FINAL_RANK4.391908-
DOCK_FINAL_RANK4.237072-
DOCK_FINAL_RANK4.700502-
DOCK_FINAL_RANK2.726103-
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:ALA401-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.612464-
DOCK_MAX_CLASH_OVERLAP0.612480-
DOCK_MAX_CLASH_OVERLAP0.612574-
DOCK_MAX_CLASH_OVERLAP0.634541-
DOCK_MAX_CLASH_OVERLAP0.647991-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.281864-
DOCK_PRE_RANK3.791765-
DOCK_PRE_RANK3.737489-
DOCK_PRE_RANK4.020423-
DOCK_PRE_RANK2.595360-
DOCK_PRIMARY_POSE_ID3055-
DOCK_PRIMARY_POSE_ID14882-
DOCK_PRIMARY_POSE_ID17510-
DOCK_PRIMARY_POSE_ID22644-
DOCK_PRIMARY_POSE_ID44513-
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_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU263;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS95;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:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1ccccc1)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccccc1)c1cccs1-
DOCK_SCORE-21.282000-
DOCK_SCORE-22.704300-
DOCK_SCORE-19.482200-
DOCK_SCORE-22.812200-
DOCK_SCORE-16.842300-
DOCK_SCORE_INTER-21.276800-
DOCK_SCORE_INTER-28.413200-
DOCK_SCORE_INTER-23.536700-
DOCK_SCORE_INTER-24.555400-
DOCK_SCORE_INTER-16.548000-
DOCK_SCORE_INTER_KCAL-5.081879-
DOCK_SCORE_INTER_KCAL-6.786379-
DOCK_SCORE_INTER_KCAL-5.621647-
DOCK_SCORE_INTER_KCAL-5.864959-
DOCK_SCORE_INTER_KCAL-3.952424-
DOCK_SCORE_INTER_NORM-0.686349-
DOCK_SCORE_INTER_NORM-0.916555-
DOCK_SCORE_INTER_NORM-0.759247-
DOCK_SCORE_INTER_NORM-0.792111-
DOCK_SCORE_INTER_NORM-0.533805-
DOCK_SCORE_INTRA-0.005154-
DOCK_SCORE_INTRA5.708910-
DOCK_SCORE_INTRA4.054430-
DOCK_SCORE_INTRA1.743230-
DOCK_SCORE_INTRA-0.294304-
DOCK_SCORE_INTRA_KCAL-0.001231-
DOCK_SCORE_INTRA_KCAL1.363550-
DOCK_SCORE_INTRA_KCAL0.968384-
DOCK_SCORE_INTRA_KCAL0.416364-
DOCK_SCORE_INTRA_KCAL-0.070293-
DOCK_SCORE_INTRA_NORM-0.000166-
DOCK_SCORE_INTRA_NORM0.184158-
DOCK_SCORE_INTRA_NORM0.130788-
DOCK_SCORE_INTRA_NORM0.056233-
DOCK_SCORE_INTRA_NORM-0.009494-
DOCK_SCORE_KCAL-5.083121-
DOCK_SCORE_KCAL-5.422831-
DOCK_SCORE_KCAL-4.653246-
DOCK_SCORE_KCAL-5.448603-
DOCK_SCORE_KCAL-4.022716-
DOCK_SCORE_NORM-0.686515-
DOCK_SCORE_NORM-0.732397-
DOCK_SCORE_NORM-0.628459-
DOCK_SCORE_NORM-0.735878-
DOCK_SCORE_NORM-0.543299-
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_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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC23H19BrN4O2S-
DOCK_SOURCE_FORMULAC23H19BrN4O2S-
DOCK_SOURCE_FORMULAC23H19BrN4O2S-
DOCK_SOURCE_FORMULAC23H19BrN4O2S-
DOCK_SOURCE_FORMULAC23H19BrN4O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
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_LOGP4.483300-
DOCK_SOURCE_LOGP4.483300-
DOCK_SOURCE_LOGP4.483300-
DOCK_SOURCE_LOGP5.323600-
DOCK_SOURCE_LOGP4.483300-
DOCK_SOURCE_MW495.402000-
DOCK_SOURCE_MW495.402000-
DOCK_SOURCE_MW495.402000-
DOCK_SOURCE_MW495.402000-
DOCK_SOURCE_MW495.402000-
DOCK_SOURCE_NAMEZ56784505-
DOCK_SOURCE_NAMEZ56784505-
DOCK_SOURCE_NAMEZ56784505-
DOCK_SOURCE_NAMEZ56784505-
DOCK_SOURCE_NAMEZ56784505-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA86.350000-
DOCK_SOURCE_TPSA86.350000-
DOCK_SOURCE_TPSA86.350000-
DOCK_SOURCE_TPSA89.840000-
DOCK_SOURCE_TPSA86.350000-
DOCK_STRAIN_DELTA23.965189-
DOCK_STRAIN_DELTA22.002375-
DOCK_STRAIN_DELTA20.326382-
DOCK_STRAIN_DELTA23.334644-
DOCK_STRAIN_DELTA14.179046-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT18-
EXACT_MASS494.041208948Da
FORMULAC23H19BrN4O2S-
HBA4-
HBD3-
LOGP4.4833000000000025-
MOL_WEIGHT495.40200000000016g/mol
QED_SCORE0.2609036900075044-
ROTATABLE_BONDS7-
TPSA86.35A^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
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 2.7261029156740175 -16.8423 9 0.69 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 2.9997754398486007 -21.282 13 0.62 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 8
native pose available
 4.237071721794485 -19.4822 17 0.81 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 4.391907969179632 -22.7043 12 0.63 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 4.700501950086269 -22.8122 13 0.72 - Best pose
T18 — T18 8 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
2426 2.7261029156740175 -0.533805 -16.8423 6 12 9 0.69 - - - - no geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 14.2 Open pose
2432 3.6124300690328397 -0.542507 -14.2671 2 8 8 0.62 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 26.6 Open pose
2430 4.763644854109855 -0.586809 -15.7437 6 14 8 0.62 - - - - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 29.8 Open pose
2428 6.641662373569989 -0.624762 -13.0823 4 11 10 0.77 - - - - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 36.0 Open pose
2431 5.642813709930475 -0.709332 -18.7402 4 14 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.8 Open pose
2429 6.364891030625636 -0.553193 -13.3584 6 10 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 23.7 Open pose
2433 55.27433010512142 -0.605799 -14.0767 2 12 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2427 56.12832190028603 -0.698137 -22.8207 4 14 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
T02 — T02 8 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
3055 2.9997754398486007 -0.686349 -21.282 1 16 13 0.62 0.20 0.20 0.20 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 24.0 Open pose
3058 3.511336832976115 -0.908399 -27.0668 2 20 17 0.81 0.20 0.20 0.20 - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 17.8 Open pose
3056 3.6876178425597073 -0.831944 -25.4166 1 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 19.1 Open pose
3062 3.794839709724716 -0.883359 -25.5435 1 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 28.9 Open pose
3061 3.8928182569965712 -0.743345 -20.5662 1 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 25.9 Open pose
3057 55.39003872560602 -0.809228 -19.4952 2 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 9 clashes; 14 protein contact clashes Open pose
3060 7.398058598033864 -0.798277 -27.6034 4 16 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 34.3 Open pose
3059 57.88032825578965 -0.777331 -17.9977 2 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
T09 — T09 8 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
2313 4.237071721794485 -0.759247 -19.4822 2 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 20.3 Open pose
2317 4.27753246096769 -0.7563 -21.5861 1 19 18 0.86 0.14 0.17 0.17 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 28.0 Open pose
2318 4.320292959294265 -0.799793 -26.3805 2 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 25.1 Open pose
2315 5.804366733462694 -0.755798 -20.0816 4 13 8 0.38 0.29 0.17 0.17 - no geometry warning; 7 clashes; 15 protein contact clashes; moderate strain Δ 18.0 Open pose
2320 6.864767688757388 -0.703416 -17.1927 1 21 17 0.81 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.2 Open pose
2316 10.662120938717456 -0.804331 -18.9236 5 13 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.5 Open pose
2319 55.57533140964029 -0.718007 -21.4057 4 12 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
2314 60.43643400791814 -0.723217 -18.9853 3 13 9 0.43 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 5 protein clashes Open pose
T08 — T08 4 poses · report dockmulti_91311c650f2e_T08
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
2029 4.391907969179632 -0.916555 -22.7043 3 16 12 0.63 0.17 0.40 0.40 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 22.0 Open pose
2030 6.799910091266971 -0.978609 -30.3521 2 20 16 0.84 0.00 0.00 0.00 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 35.6 Open pose
2032 5.723423379264525 -0.885695 -22.2713 11 13 10 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 22.9 Open pose
2031 59.007417817884296 -0.991783 -28.536 5 19 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
T11 — T11 8 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
2128 4.700501950086269 -0.792111 -22.8122 2 21 13 0.72 0.00 0.00 0.00 - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 23.3 Open pose
2125 4.993880594577313 -0.741152 -24.6266 5 12 12 0.67 0.40 0.40 0.50 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 30.1 Open pose
2129 5.682606166954294 -0.575417 -21.0378 2 12 12 0.67 0.20 0.20 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 21.9 Open pose
2124 6.369913122890165 -0.837222 -21.7569 6 14 14 0.78 0.60 0.60 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 19.7 Open pose
2130 6.47226611069008 -0.738364 -21.6262 1 17 11 0.61 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.3 Open pose
2126 7.748204502403591 -0.797761 -22.2266 6 13 13 0.72 0.60 0.60 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.5 Open pose
2131 56.02363963092966 -0.683219 -16.3944 6 14 12 0.67 0.80 0.80 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
2127 57.01772895066292 -0.694012 -19.1178 4 13 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 2 protein clashes 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.
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