FAIRMol

Z56765335

ID 2262

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

SMILES: COc1cc(/C=N\Nc2nc(C)nc3c2cnn3-c2ccccc2)ccc1O

Formula: C20H18N6O2 | MW: 374.4040000000001

LogP: 3.2841200000000015 | TPSA: 97.45

HBA/HBD: 7/2 | RotB: 5

InChIKey: QVZJKGXVIWDRGT-NHDPSOOVSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Phenol Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.057740-
DOCK_BASE_INTER_RANK-1.138730-
DOCK_BASE_INTER_RANK-0.813135-
DOCK_BASE_INTER_RANK-1.200320-
DOCK_BASE_INTER_RANK-0.914601-
DOCK_BASE_INTER_RANK-1.114350-
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_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.374782-
DOCK_FINAL_RANK0.207704-
DOCK_FINAL_RANK2.896557-
DOCK_FINAL_RANK1.681804-
DOCK_FINAL_RANK3.272872-
DOCK_FINAL_RANK2.477136-
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:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU511-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR441-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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: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:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.706761-
DOCK_MAX_CLASH_OVERLAP0.712285-
DOCK_MAX_CLASH_OVERLAP0.712424-
DOCK_MAX_CLASH_OVERLAP0.712338-
DOCK_MAX_CLASH_OVERLAP0.712352-
DOCK_MAX_CLASH_OVERLAP0.706755-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.336503-
DOCK_PRE_RANK0.149255-
DOCK_PRE_RANK2.866993-
DOCK_PRE_RANK1.650077-
DOCK_PRE_RANK3.241712-
DOCK_PRE_RANK2.412681-
DOCK_PRIMARY_POSE_ID3120-
DOCK_PRIMARY_POSE_ID4489-
DOCK_PRIMARY_POSE_ID9263-
DOCK_PRIMARY_POSE_ID12621-
DOCK_PRIMARY_POSE_ID14022-
DOCK_PRIMARY_POSE_ID14693-
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_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER112;A:SER227;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:VAL362;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ALA48;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:LEU31;A:LEU39;A:LEU51;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c1cnn2-c1ccccc1)c1ccccc1-
DOCK_SCORE-25.091400-
DOCK_SCORE-25.826400-
DOCK_SCORE-21.899900-
DOCK_SCORE-26.424000-
DOCK_SCORE-22.437500-
DOCK_SCORE-27.862400-
DOCK_SCORE_INTER-29.616700-
DOCK_SCORE_INTER-31.884500-
DOCK_SCORE_INTER-22.767800-
DOCK_SCORE_INTER-33.609000-
DOCK_SCORE_INTER-25.608800-
DOCK_SCORE_INTER-31.201800-
DOCK_SCORE_INTER_KCAL-7.073830-
DOCK_SCORE_INTER_KCAL-7.615485-
DOCK_SCORE_INTER_KCAL-5.437998-
DOCK_SCORE_INTER_KCAL-8.027375-
DOCK_SCORE_INTER_KCAL-6.116559-
DOCK_SCORE_INTER_KCAL-7.452425-
DOCK_SCORE_INTER_NORM-1.057740-
DOCK_SCORE_INTER_NORM-1.138730-
DOCK_SCORE_INTER_NORM-0.813135-
DOCK_SCORE_INTER_NORM-1.200320-
DOCK_SCORE_INTER_NORM-0.914601-
DOCK_SCORE_INTER_NORM-1.114350-
DOCK_SCORE_INTRA4.525260-
DOCK_SCORE_INTRA6.058130-
DOCK_SCORE_INTRA0.867916-
DOCK_SCORE_INTRA7.184970-
DOCK_SCORE_INTRA3.171330-
DOCK_SCORE_INTRA3.339340-
DOCK_SCORE_INTRA_KCAL1.080840-
DOCK_SCORE_INTRA_KCAL1.446960-
DOCK_SCORE_INTRA_KCAL0.207298-
DOCK_SCORE_INTRA_KCAL1.716101-
DOCK_SCORE_INTRA_KCAL0.757459-
DOCK_SCORE_INTRA_KCAL0.797588-
DOCK_SCORE_INTRA_NORM0.161617-
DOCK_SCORE_INTRA_NORM0.216362-
DOCK_SCORE_INTRA_NORM0.030997-
DOCK_SCORE_INTRA_NORM0.256606-
DOCK_SCORE_INTRA_NORM0.113262-
DOCK_SCORE_INTRA_NORM0.119262-
DOCK_SCORE_KCAL-5.992981-
DOCK_SCORE_KCAL-6.168532-
DOCK_SCORE_KCAL-5.230704-
DOCK_SCORE_KCAL-6.311267-
DOCK_SCORE_KCAL-5.359107-
DOCK_SCORE_KCAL-6.654823-
DOCK_SCORE_NORM-0.896121-
DOCK_SCORE_NORM-0.922372-
DOCK_SCORE_NORM-0.782138-
DOCK_SCORE_NORM-0.943714-
DOCK_SCORE_NORM-0.801339-
DOCK_SCORE_NORM-0.995087-
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_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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_FORMULAC20H18N6O2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_LOGP3.284120-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_LOGP3.284120-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_MW374.404000-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_NAMEZ56765335-
DOCK_SOURCE_NAMEZ56765335-
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_TPSA97.450000-
DOCK_SOURCE_TPSA97.450000-
DOCK_SOURCE_TPSA97.450000-
DOCK_SOURCE_TPSA97.450000-
DOCK_SOURCE_TPSA97.450000-
DOCK_SOURCE_TPSA97.450000-
DOCK_STRAIN_DELTA28.613067-
DOCK_STRAIN_DELTA38.762440-
DOCK_STRAIN_DELTA23.257910-
DOCK_STRAIN_DELTA24.673524-
DOCK_STRAIN_DELTA24.308779-
DOCK_STRAIN_DELTA41.441805-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS374.1491238159999Da
FORMULAC20H18N6O2-
HBA7-
HBD2-
LOGP3.2841200000000015-
MOL_WEIGHT374.4040000000001g/mol
QED_SCORE0.4109327471521128-
ROTATABLE_BONDS5-
TPSA97.45A^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
T07 T07 selection_import_t07 1
native pose available
 0.20770404577612916 -25.8264 13 0.68 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.6818039381286587 -26.424 8 0.30 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.477135703355753 -27.8624 11 0.52 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.8965566461410885 -21.8999 7 0.47 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.27287170032687 -22.4375 13 0.93 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.374781699121479 -25.0914 11 0.65 - Best pose
T07 — T07 1 poses · report selection_import_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
426 0.20770404577612916 -1.13873 -25.8264 7 18 13 0.68 0.50 0.40 0.40 - no geometry warning; 10 clashes; 1 protein contact clash; 3 cofactor-context clashes; high strain Δ 38.8 Open pose
T19 — T19 1 poses · report selection_import_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
420 1.6818039381286587 -1.20032 -26.424 8 20 8 0.30 0.17 0.40 0.25 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.7 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
455 2.477135703355753 -1.11435 -27.8624 7 18 11 0.52 0.27 0.36 0.36 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 41.4 Open pose
T14 — T14 1 poses · report selection_import_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
455 2.8965566461410885 -0.813135 -21.8999 4 13 7 0.47 0.17 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 23.3 Open pose
T21 — T21 1 poses · report selection_import_t21
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
464 3.27287170032687 -0.914601 -22.4375 9 15 13 0.93 0.33 0.33 0.50 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 24.3 Open pose
T05 — T05 1 poses · report selection_import_t05
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
410 3.374781699121479 -1.05774 -25.0914 8 15 11 0.65 0.43 0.50 0.60 - no geometry warning; 10 clashes; 2 protein clashes; 3 cofactor-context clashes; moderate strain Δ 28.6 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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