FAIRMol

Z46063496

ID 730

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1

Formula: C27H17N5O | MW: 427.46700000000016

LogP: 6.225980000000004 | TPSA: 83.42999999999999

HBA/HBD: 4/1 | RotB: 4

InChIKey: DTCXFVNEUDHVEB-XMHGGMMESA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×5 H-bond acceptor O H-bond donor Gatekeeper aromatic ×3

Functional group

Nitrile Alkene

Ring system

Benzene ×3 Benzimidazole Furan Imidazole Benzofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.782535-
DOCK_BASE_INTER_RANK-0.777704-
DOCK_BASE_INTER_RANK-0.686007-
DOCK_BASE_INTER_RANK-0.751138-
DOCK_BASE_INTER_RANK-1.001280-
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_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.028671-
DOCK_FINAL_RANK0.778596-
DOCK_FINAL_RANK2.725974-
DOCK_FINAL_RANK1.937267-
DOCK_FINAL_RANK1.989885-
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:ALA101-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3381-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
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:SER141-
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_OVERLAP0.645517-
DOCK_MAX_CLASH_OVERLAP0.645797-
DOCK_MAX_CLASH_OVERLAP0.645597-
DOCK_MAX_CLASH_OVERLAP0.645496-
DOCK_MAX_CLASH_OVERLAP0.645806-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.008090-
DOCK_PRE_RANK0.718403-
DOCK_PRE_RANK2.706859-
DOCK_PRE_RANK1.914613-
DOCK_PRE_RANK1.965974-
DOCK_PRIMARY_POSE_ID1260-
DOCK_PRIMARY_POSE_ID7367-
DOCK_PRIMARY_POSE_ID9380-
DOCK_PRIMARY_POSE_ID10096-
DOCK_PRIMARY_POSE_ID12774-
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_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR122;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU25;A:LEU382;A:LYS51;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2[nH]1-
DOCK_SCORE-22.895600-
DOCK_SCORE-14.133500-
DOCK_SCORE-20.471000-
DOCK_SCORE-24.497700-
DOCK_SCORE-33.285600-
DOCK_SCORE_INTER-25.823600-
DOCK_SCORE_INTER-25.664200-
DOCK_SCORE_INTER-22.638200-
DOCK_SCORE_INTER-24.787600-
DOCK_SCORE_INTER-33.042300-
DOCK_SCORE_INTER_KCAL-6.167864-
DOCK_SCORE_INTER_KCAL-6.129792-
DOCK_SCORE_INTER_KCAL-5.407044-
DOCK_SCORE_INTER_KCAL-5.920419-
DOCK_SCORE_INTER_KCAL-7.892021-
DOCK_SCORE_INTER_NORM-0.782535-
DOCK_SCORE_INTER_NORM-0.777704-
DOCK_SCORE_INTER_NORM-0.686007-
DOCK_SCORE_INTER_NORM-0.751138-
DOCK_SCORE_INTER_NORM-1.001280-
DOCK_SCORE_INTRA2.928010-
DOCK_SCORE_INTRA11.530700-
DOCK_SCORE_INTRA2.167230-
DOCK_SCORE_INTRA0.289843-
DOCK_SCORE_INTRA-0.687405-
DOCK_SCORE_INTRA_KCAL0.699343-
DOCK_SCORE_INTRA_KCAL2.754062-
DOCK_SCORE_INTRA_KCAL0.517634-
DOCK_SCORE_INTRA_KCAL0.069228-
DOCK_SCORE_INTRA_KCAL-0.164184-
DOCK_SCORE_INTRA_NORM0.088728-
DOCK_SCORE_INTRA_NORM0.349416-
DOCK_SCORE_INTRA_NORM0.065674-
DOCK_SCORE_INTRA_NORM0.008783-
DOCK_SCORE_INTRA_NORM-0.020830-
DOCK_SCORE_KCAL-5.468522-
DOCK_SCORE_KCAL-3.375730-
DOCK_SCORE_KCAL-4.889416-
DOCK_SCORE_KCAL-5.851178-
DOCK_SCORE_KCAL-7.950132-
DOCK_SCORE_NORM-0.693807-
DOCK_SCORE_NORM-0.428289-
DOCK_SCORE_NORM-0.620334-
DOCK_SCORE_NORM-0.742355-
DOCK_SCORE_NORM-1.008650-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.444137-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.013459-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC27H17N5O-
DOCK_SOURCE_FORMULAC27H17N5O-
DOCK_SOURCE_FORMULAC27H17N5O-
DOCK_SOURCE_FORMULAC27H17N5O-
DOCK_SOURCE_FORMULAC27H17N5O-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP6.225980-
DOCK_SOURCE_LOGP6.225980-
DOCK_SOURCE_LOGP6.225980-
DOCK_SOURCE_LOGP6.225980-
DOCK_SOURCE_LOGP6.225980-
DOCK_SOURCE_MW427.467000-
DOCK_SOURCE_MW427.467000-
DOCK_SOURCE_MW427.467000-
DOCK_SOURCE_MW427.467000-
DOCK_SOURCE_MW427.467000-
DOCK_SOURCE_NAMEZ46063496-
DOCK_SOURCE_NAMEZ46063496-
DOCK_SOURCE_NAMEZ46063496-
DOCK_SOURCE_NAMEZ46063496-
DOCK_SOURCE_NAMEZ46063496-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA83.430000-
DOCK_SOURCE_TPSA83.430000-
DOCK_SOURCE_TPSA83.430000-
DOCK_SOURCE_TPSA83.430000-
DOCK_SOURCE_TPSA83.430000-
DOCK_STRAIN_DELTA16.452950-
DOCK_STRAIN_DELTA39.551865-
DOCK_STRAIN_DELTA15.139854-
DOCK_STRAIN_DELTA18.191370-
DOCK_STRAIN_DELTA19.188760-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT19-
EXACT_MASS427.143310164Da
FORMULAC27H17N5O-
HBA4-
HBD1-
LOGP6.225980000000004-
MOL_WEIGHT427.46700000000016g/mol
QED_SCORE0.3382824290140063-
ROTATABLE_BONDS4-
TPSA83.42999999999999A^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
T11 T11 selection_import_t11 1
native pose available
 0.7785957291590968 -14.1335 13 0.72 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.0286714930070224 -22.8956 14 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.9372670138204615 -24.4977 11 0.85 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.9898847164698026 -33.2856 8 0.30 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.7259737210557753 -20.471 10 0.67 - Best 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
593 0.7785957291590968 -0.777704 -14.1335 3 13 13 0.72 0.20 0.20 0.25 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 39.6 Open pose
T02 — T02 1 poses · report selection_import_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
582 1.0286714930070224 -0.782535 -22.8956 3 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes Open pose
T15 — T15 1 poses · report selection_import_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
610 1.9372670138204615 -0.751138 -24.4977 1 15 11 0.85 - - - - no geometry warning; 12 clashes; 1 protein clash 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
573 1.9898847164698026 -1.00128 -33.2856 3 23 8 0.30 0.17 0.40 0.25 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash 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
572 2.7259737210557753 -0.686007 -20.471 3 16 10 0.67 0.17 0.20 0.40 - no geometry warning; 13 clashes; 1 protein clash 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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