FAIRMol

Z49565795

ID 563

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

SMILES: O=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1

Formula: C22H17N3O2 | MW: 355.3970000000001

LogP: 3.3675000000000015 | TPSA: 61.77

HBA/HBD: 3/1 | RotB: 4

InChIKey: AKJVDQMMJDIJGQ-BSYVCWPDSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×3 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Tertiary amine Lactam Imine

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.985934-
DOCK_BASE_INTER_RANK-1.019920-
DOCK_BASE_INTER_RANK-1.133270-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.324688-
DOCK_FINAL_RANK3.083294-
DOCK_FINAL_RANK2.219770-
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:ALA701-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP681-
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:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE81-
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:MET1011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PRO271-
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:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624433-
DOCK_MAX_CLASH_OVERLAP0.624434-
DOCK_MAX_CLASH_OVERLAP0.624411-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.306586-
DOCK_PRE_RANK3.067744-
DOCK_PRE_RANK2.203208-
DOCK_PRIMARY_POSE_ID635-
DOCK_PRIMARY_POSE_ID8101-
DOCK_PRIMARY_POSE_ID14906-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ALA70;A:ASN126;A:ASN41;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(NN=C1C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=C1C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=C1C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1-
DOCK_SCORE-26.087800-
DOCK_SCORE-27.950700-
DOCK_SCORE-31.195600-
DOCK_SCORE_INTER-26.620200-
DOCK_SCORE_INTER-27.537900-
DOCK_SCORE_INTER-30.598200-
DOCK_SCORE_INTER_KCAL-6.358128-
DOCK_SCORE_INTER_KCAL-6.577317-
DOCK_SCORE_INTER_KCAL-7.308258-
DOCK_SCORE_INTER_NORM-0.985934-
DOCK_SCORE_INTER_NORM-1.019920-
DOCK_SCORE_INTER_NORM-1.133270-
DOCK_SCORE_INTRA0.532405-
DOCK_SCORE_INTRA-0.412840-
DOCK_SCORE_INTRA-0.597417-
DOCK_SCORE_INTRA_KCAL0.127163-
DOCK_SCORE_INTRA_KCAL-0.098605-
DOCK_SCORE_INTRA_KCAL-0.142691-
DOCK_SCORE_INTRA_NORM0.019719-
DOCK_SCORE_INTRA_NORM-0.015290-
DOCK_SCORE_INTRA_NORM-0.022127-
DOCK_SCORE_KCAL-6.230967-
DOCK_SCORE_KCAL-6.675913-
DOCK_SCORE_KCAL-7.450944-
DOCK_SCORE_NORM-0.966215-
DOCK_SCORE_NORM-1.035210-
DOCK_SCORE_NORM-1.155390-
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_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H17N3O2-
DOCK_SOURCE_FORMULAC22H17N3O2-
DOCK_SOURCE_FORMULAC22H17N3O2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
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_LOGP3.367500-
DOCK_SOURCE_LOGP3.367500-
DOCK_SOURCE_LOGP3.367500-
DOCK_SOURCE_MW355.397000-
DOCK_SOURCE_MW355.397000-
DOCK_SOURCE_MW355.397000-
DOCK_SOURCE_NAMEZ49565795-
DOCK_SOURCE_NAMEZ49565795-
DOCK_SOURCE_NAMEZ49565795-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA61.770000-
DOCK_SOURCE_TPSA61.770000-
DOCK_SOURCE_TPSA61.770000-
DOCK_STRAIN_DELTA14.187969-
DOCK_STRAIN_DELTA11.582270-
DOCK_STRAIN_DELTA12.653464-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT12-
DOCK_TARGETT22-
EXACT_MASS355.132076784Da
FORMULAC22H17N3O2-
HBA3-
HBD1-
LOGP3.3675000000000015-
MOL_WEIGHT355.3970000000001g/mol
QED_SCORE0.7295908391391561-
ROTATABLE_BONDS4-
TPSA61.77A^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
T22 T22 selection_import_t22 1
native pose available
 2.219769786585919 -31.1956 16 0.76 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.083294048470608 -27.9507 15 0.94 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.324688483197734 -26.0878 10 0.48 - Best 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
668 2.219769786585919 -1.13327 -31.1956 5 21 16 0.76 0.27 0.27 0.27 - no geometry warning; 12 clashes; 1 protein clash 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
649 3.083294048470608 -1.01992 -27.9507 6 17 15 0.94 0.42 0.30 0.30 - no geometry warning; 11 clashes; 2 protein clashes Open 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
635 3.324688483197734 -0.985934 -26.0878 2 14 10 0.48 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein clashes; 1 cofactor-context 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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