FAIRMol

Z1213740102

ID 287

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: [NH2+]=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1

Formula: C26H21N6O4+ | MW: 481.49200000000013

LogP: 0.41100000000000037 | TPSA: 125.33999999999999

HBA/HBD: 6/2 | RotB: 5

InChIKey: UQXVMCPFDVTXMC-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Secondary amine Aryl ether ×2 Ether ×2 Acetal

Ring system

Benzene Pyridine ×3 Pyrimidine Pyrazolo[1,5-a]pyridine Benzodioxole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.837440-
DOCK_BASE_INTER_RANK-0.768381-
DOCK_BASE_INTER_RANK-0.700824-
DOCK_BASE_INTER_RANK-0.621317-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK1.851762-
DOCK_FINAL_RANK1.880493-
DOCK_FINAL_RANK4.038472-
DOCK_FINAL_RANK3.531828-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
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:TRP471-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655832-
DOCK_MAX_CLASH_OVERLAP0.655762-
DOCK_MAX_CLASH_OVERLAP0.655878-
DOCK_MAX_CLASH_OVERLAP0.655877-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.799358-
DOCK_PRE_RANK1.819245-
DOCK_PRE_RANK3.974231-
DOCK_PRE_RANK3.483163-
DOCK_PRIMARY_POSE_ID461-
DOCK_PRIMARY_POSE_ID1764-
DOCK_PRIMARY_POSE_ID5809-
DOCK_PRIMARY_POSE_ID11273-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG361;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1-
DOCK_SCORE-29.902200-
DOCK_SCORE-26.229700-
DOCK_SCORE-25.619600-
DOCK_SCORE-23.676500-
DOCK_SCORE_INTER-30.147800-
DOCK_SCORE_INTER-27.661700-
DOCK_SCORE_INTER-25.229700-
DOCK_SCORE_INTER-22.367400-
DOCK_SCORE_INTER_KCAL-7.200681-
DOCK_SCORE_INTER_KCAL-6.606886-
DOCK_SCORE_INTER_KCAL-6.026013-
DOCK_SCORE_INTER_KCAL-5.342364-
DOCK_SCORE_INTER_NORM-0.837440-
DOCK_SCORE_INTER_NORM-0.768381-
DOCK_SCORE_INTER_NORM-0.700824-
DOCK_SCORE_INTER_NORM-0.621317-
DOCK_SCORE_INTRA0.245676-
DOCK_SCORE_INTRA1.432010-
DOCK_SCORE_INTRA-0.389965-
DOCK_SCORE_INTRA-1.309100-
DOCK_SCORE_INTRA_KCAL0.058679-
DOCK_SCORE_INTRA_KCAL0.342030-
DOCK_SCORE_INTRA_KCAL-0.093142-
DOCK_SCORE_INTRA_KCAL-0.312673-
DOCK_SCORE_INTRA_NORM0.006824-
DOCK_SCORE_INTRA_NORM0.039778-
DOCK_SCORE_INTRA_NORM-0.010832-
DOCK_SCORE_INTRA_NORM-0.036364-
DOCK_SCORE_KCAL-7.142021-
DOCK_SCORE_KCAL-6.264859-
DOCK_SCORE_KCAL-6.119139-
DOCK_SCORE_KCAL-5.655037-
DOCK_SCORE_NORM-0.830615-
DOCK_SCORE_NORM-0.728603-
DOCK_SCORE_NORM-0.711656-
DOCK_SCORE_NORM-0.657680-
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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H21N6O4+-
DOCK_SOURCE_FORMULAC26H21N6O4+-
DOCK_SOURCE_FORMULAC26H21N6O4+-
DOCK_SOURCE_FORMULAC26H21N6O4+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP0.411000-
DOCK_SOURCE_LOGP0.411000-
DOCK_SOURCE_LOGP0.411000-
DOCK_SOURCE_LOGP0.411000-
DOCK_SOURCE_MW481.492000-
DOCK_SOURCE_MW481.492000-
DOCK_SOURCE_MW481.492000-
DOCK_SOURCE_MW481.492000-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_NAMEZ1213740102-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA125.340000-
DOCK_SOURCE_TPSA125.340000-
DOCK_SOURCE_TPSA125.340000-
DOCK_SOURCE_TPSA125.340000-
DOCK_STRAIN_DELTA35.939510-
DOCK_STRAIN_DELTA40.025254-
DOCK_STRAIN_DELTA41.348331-
DOCK_STRAIN_DELTA34.114554-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT17-
EXACT_MASS481.16187957209013Da
FORMULAC26H21N6O4+-
HBA6-
HBD2-
LOGP0.41100000000000037-
MOL_WEIGHT481.49200000000013g/mol
QED_SCORE0.35051574841085215-
ROTATABLE_BONDS5-
TPSA125.33999999999999A^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
T01 T01 selection_import_t01 1
native pose available
 1.8517622734323997 -29.9022 15 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.8804931054117267 -26.2297 18 0.90 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.5318281856772016 -23.6765 9 0.75 - Best pose
T09 T09 selection_import_t09 1
native pose available
 4.038472286263752 -25.6196 11 0.52 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
461 1.8517622734323997 -0.83744 -29.9022 3 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 20 clashes; 3 protein contact clashes; high strain Δ 35.9 Open pose
T03 — T03 1 poses · report selection_import_t03
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
409 1.8804931054117267 -0.768381 -26.2297 5 19 18 0.90 0.14 0.20 0.20 - no geometry warning; 21 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.0 Open pose
T17 — T17 1 poses · report selection_import_t17
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
430 3.5318281856772016 -0.621317 -23.6765 3 18 9 0.75 0.00 0.00 0.00 - no geometry warning; 21 clashes; 1 protein clash; high strain Δ 34.1 Open pose
T09 — T09 1 poses · report selection_import_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
391 4.038472286263752 -0.700824 -25.6196 5 14 11 0.52 0.29 0.17 0.17 - no geometry warning; 23 clashes; 1 protein clash; high strain Δ 41.3 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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