FAIRMol

Z56327358

ID 979

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: [NH2+]=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1

Formula: C23H24N5O3+ | MW: 418.4770000000003

LogP: 1.0127999999999993 | TPSA: 107.13000000000001

HBA/HBD: 4/2 | RotB: 4

InChIKey: BYKADBZNNIYWOH-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×2 Ionizable base Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Pyridine ×2 Furan Pyrimidine Pyrazolo[1,5-a]pyridine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.975463-
DOCK_BASE_INTER_RANK-0.832482-
DOCK_BASE_INTER_RANK-0.804710-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.959886-
DOCK_FINAL_RANK3.462750-
DOCK_FINAL_RANK3.478015-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656177-
DOCK_MAX_CLASH_OVERLAP0.656228-
DOCK_MAX_CLASH_OVERLAP0.656222-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.379906-
DOCK_PRE_RANK2.890129-
DOCK_PRE_RANK3.395517-
DOCK_PRIMARY_POSE_ID1142-
DOCK_PRIMARY_POSE_ID14633-
DOCK_PRIMARY_POSE_ID9988-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL9-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1-
DOCK_SCAFFOLD[NH2+]=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1-
DOCK_SCORE-29.171000-
DOCK_SCORE-25.533100-
DOCK_SCORE-21.546000-
DOCK_SCORE_INTER-25.806900-
DOCK_SCORE_INTER-24.946000-
DOCK_SCORE_INTER-30.239400-
DOCK_SCORE_INTER_KCAL-5.958252-
DOCK_SCORE_INTER_KCAL-6.163875-
DOCK_SCORE_INTER_KCAL-7.222560-
DOCK_SCORE_INTER_NORM-0.975463-
DOCK_SCORE_INTER_NORM-0.832482-
DOCK_SCORE_INTER_NORM-0.804710-
DOCK_SCORE_INTRA0.273817-
DOCK_SCORE_INTRA1.068390-
DOCK_SCORE_INTRA3.394190-
DOCK_SCORE_INTRA_KCAL0.255181-
DOCK_SCORE_INTRA_KCAL0.810689-
DOCK_SCORE_INTRA_KCAL0.065400-
DOCK_SCORE_INTRA_NORM0.109490-
DOCK_SCORE_INTRA_NORM0.034464-
DOCK_SCORE_INTRA_NORM0.008833-
DOCK_SCORE_KCAL-6.098479-
DOCK_SCORE_KCAL-6.967377-
DOCK_SCORE_KCAL-5.146176-
DOCK_SCORE_NORM-0.695033-
DOCK_SCORE_NORM-0.940999-
DOCK_SCORE_NORM-0.823649-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005790-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000187-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H24N5O3+-
DOCK_SOURCE_FORMULAC23H24N5O3+-
DOCK_SOURCE_FORMULAC23H24N5O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP1.012800-
DOCK_SOURCE_LOGP1.012800-
DOCK_SOURCE_LOGP1.012800-
DOCK_SOURCE_MW418.477000-
DOCK_SOURCE_MW418.477000-
DOCK_SOURCE_MW418.477000-
DOCK_SOURCE_NAMEZ56327358-
DOCK_SOURCE_NAMEZ56327358-
DOCK_SOURCE_NAMEZ56327358-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA107.130000-
DOCK_SOURCE_TPSA107.130000-
DOCK_SOURCE_TPSA107.130000-
DOCK_STRAIN_DELTA49.109348-
DOCK_STRAIN_DELTA43.724455-
DOCK_STRAIN_DELTA48.970496-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT22-
DOCK_TARGETT02-
EXACT_MASS418.18736604809Da
FORMULAC23H24N5O3+-
HBA4-
HBD2-
LOGP1.0127999999999993-
MOL_WEIGHT418.4770000000003g/mol
QED_SCORE0.4824996526661142-
ROTATABLE_BONDS4-
TPSA107.13000000000001A^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
T02 T02 selection_import_t02 1
native pose available
 2.9598857202487494 -25.5331 11 0.52 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.462750317764966 -21.546 11 0.85 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.478015244539325 -29.171 17 0.81 - Best 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
464 2.9598857202487494 -0.832482 -25.5331 1 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein clash; high strain Δ 43.7 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
502 3.462750317764966 -0.80471 -21.546 6 15 11 0.85 - - - - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 49.1 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
395 3.478015244539325 -0.975463 -29.171 9 20 17 0.81 0.40 0.45 0.55 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 49.0 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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