FAIRMol

Z31216093

ID 2573

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

SMILES: O=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12

Formula: C21H15N5O | MW: 353.38500000000005

LogP: 3.4030000000000022 | TPSA: 72.18

HBA/HBD: 5/1 | RotB: 3

InChIKey: RMLJAQSENLLFPC-UHFFFAOYSA-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

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Pyridine Pyrimidine Pyridazine Cinnoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.875297-
DOCK_BASE_INTER_RANK-1.217920-
DOCK_BASE_INTER_RANK-1.187860-
DOCK_BASE_INTER_RANK-1.118070-
DOCK_BASE_INTER_RANK-1.183780-
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_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.747476-
DOCK_FINAL_RANK0.942405-
DOCK_FINAL_RANK1.178871-
DOCK_FINAL_RANK3.434619-
DOCK_FINAL_RANK2.203572-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ASP3271-
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: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_OVERLAP0.650831-
DOCK_MAX_CLASH_OVERLAP0.650771-
DOCK_MAX_CLASH_OVERLAP0.650739-
DOCK_MAX_CLASH_OVERLAP0.650722-
DOCK_MAX_CLASH_OVERLAP0.650767-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.723413-
DOCK_PRE_RANK0.921905-
DOCK_PRE_RANK1.160120-
DOCK_PRE_RANK3.405681-
DOCK_PRE_RANK2.192278-
DOCK_PRIMARY_POSE_ID3869-
DOCK_PRIMARY_POSE_ID4535-
DOCK_PRIMARY_POSE_ID5237-
DOCK_PRIMARY_POSE_ID7935-
DOCK_PRIMARY_POSE_ID12683-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_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:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ASP327;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:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12-
DOCK_SCAFFOLDO=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12-
DOCK_SCAFFOLDO=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12-
DOCK_SCAFFOLDO=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12-
DOCK_SCAFFOLDO=c1c2ccccc2nc2c3ccccc3c(NCc3ccccn3)nn12-
DOCK_SCORE-18.352500-
DOCK_SCORE-31.474200-
DOCK_SCORE-30.574800-
DOCK_SCORE-26.063300-
DOCK_SCORE-31.741600-
DOCK_SCORE_INTER-23.633000-
DOCK_SCORE_INTER-32.883700-
DOCK_SCORE_INTER-32.072200-
DOCK_SCORE_INTER-30.187800-
DOCK_SCORE_INTER-31.962000-
DOCK_SCORE_INTER_KCAL-5.644648-
DOCK_SCORE_INTER_KCAL-7.854140-
DOCK_SCORE_INTER_KCAL-7.660317-
DOCK_SCORE_INTER_KCAL-7.210235-
DOCK_SCORE_INTER_KCAL-7.633996-
DOCK_SCORE_INTER_NORM-0.875297-
DOCK_SCORE_INTER_NORM-1.217920-
DOCK_SCORE_INTER_NORM-1.187860-
DOCK_SCORE_INTER_NORM-1.118070-
DOCK_SCORE_INTER_NORM-1.183780-
DOCK_SCORE_INTRA5.280500-
DOCK_SCORE_INTRA1.409520-
DOCK_SCORE_INTRA1.497380-
DOCK_SCORE_INTRA4.124570-
DOCK_SCORE_INTRA0.220399-
DOCK_SCORE_INTRA_KCAL1.261226-
DOCK_SCORE_INTRA_KCAL0.336658-
DOCK_SCORE_INTRA_KCAL0.357643-
DOCK_SCORE_INTRA_KCAL0.985137-
DOCK_SCORE_INTRA_KCAL0.052641-
DOCK_SCORE_INTRA_NORM0.195574-
DOCK_SCORE_INTRA_NORM0.052204-
DOCK_SCORE_INTRA_NORM0.055458-
DOCK_SCORE_INTRA_NORM0.152762-
DOCK_SCORE_INTRA_NORM0.008163-
DOCK_SCORE_KCAL-4.383421-
DOCK_SCORE_KCAL-7.517487-
DOCK_SCORE_KCAL-7.302669-
DOCK_SCORE_KCAL-6.225115-
DOCK_SCORE_KCAL-7.581354-
DOCK_SCORE_NORM-0.679722-
DOCK_SCORE_NORM-1.165710-
DOCK_SCORE_NORM-1.132400-
DOCK_SCORE_NORM-0.965306-
DOCK_SCORE_NORM-1.175620-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H15N5O-
DOCK_SOURCE_FORMULAC21H15N5O-
DOCK_SOURCE_FORMULAC21H15N5O-
DOCK_SOURCE_FORMULAC21H15N5O-
DOCK_SOURCE_FORMULAC21H15N5O-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.403000-
DOCK_SOURCE_LOGP3.403000-
DOCK_SOURCE_LOGP3.403000-
DOCK_SOURCE_LOGP3.403000-
DOCK_SOURCE_LOGP3.403000-
DOCK_SOURCE_MW353.385000-
DOCK_SOURCE_MW353.385000-
DOCK_SOURCE_MW353.385000-
DOCK_SOURCE_MW353.385000-
DOCK_SOURCE_MW353.385000-
DOCK_SOURCE_NAMEZ31216093-
DOCK_SOURCE_NAMEZ31216093-
DOCK_SOURCE_NAMEZ31216093-
DOCK_SOURCE_NAMEZ31216093-
DOCK_SOURCE_NAMEZ31216093-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_SOURCE_TPSA72.180000-
DOCK_STRAIN_DELTA19.306132-
DOCK_STRAIN_DELTA16.381722-
DOCK_STRAIN_DELTA14.801934-
DOCK_STRAIN_DELTA22.836493-
DOCK_STRAIN_DELTA6.318726-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT19-
EXACT_MASS353.1276601Da
FORMULAC21H15N5O-
HBA5-
HBD1-
LOGP3.4030000000000022-
MOL_WEIGHT353.38500000000005g/mol
QED_SCORE0.3974984203035366-
ROTATABLE_BONDS3-
TPSA72.18A^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
 0.9424045716559153 -31.4742 11 0.58 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.178870657253903 -30.5748 11 0.58 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.7474756676571428 -18.3525 16 0.76 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.203572114805178 -31.7416 8 0.30 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.434619242775776 -26.0633 12 0.75 - 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
472 0.9424045716559153 -1.21792 -31.4742 2 11 11 0.58 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein contact clash; 1 cofactor-context clash Open pose
T08 — T08 1 poses · report selection_import_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
496 1.178870657253903 -1.18786 -30.5748 5 13 11 0.58 0.17 0.20 0.40 - no geometry warning; 18 clashes; 3 protein contact clashes; 3 cofactor-context clashes Open pose
T06 — T06 1 poses · report selection_import_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
483 1.7474756676571428 -0.875297 -18.3525 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 18 clashes; 4 protein contact clashes 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
482 2.203572114805178 -1.18378 -31.7416 3 19 8 0.30 0.08 0.20 0.25 - no geometry warning; 18 clashes; 1 protein clash; 2 cofactor-context clashes Open pose
T12 — T12 1 poses · report selection_import_t12
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
483 3.434619242775776 -1.11807 -26.0633 9 12 12 0.75 0.50 0.40 0.40 - no geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 22.8 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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