FAIRMol

Z237462396

ID 3802

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

SMILES: O=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1

Formula: C17H12N6O | MW: 316.32400000000007

LogP: 2.4628000000000005 | TPSA: 85.59

HBA/HBD: 5/1 | RotB: 3

InChIKey: BKHIUIHGKIWMST-UHFFFAOYSA-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) H-bond acceptor N ×5 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene ×2 Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.996286-
DOCK_BASE_INTER_RANK-1.059470-
DOCK_BASE_INTER_RANK-1.007290-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.769063-
DOCK_FINAL_RANK3.302336-
DOCK_FINAL_RANK2.612900-
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:ALA901-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.641877-
DOCK_MAX_CLASH_OVERLAP0.641775-
DOCK_MAX_CLASH_OVERLAP0.641863-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.754492-
DOCK_PRE_RANK3.265278-
DOCK_PRE_RANK2.590930-
DOCK_PRIMARY_POSE_ID7133-
DOCK_PRIMARY_POSE_ID9176-
DOCK_PRIMARY_POSE_ID10625-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1-
DOCK_SCAFFOLDO=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1-
DOCK_SCORE-22.033100-
DOCK_SCORE-20.221700-
DOCK_SCORE-22.260100-
DOCK_SCORE_INTER-23.910900-
DOCK_SCORE_INTER-25.427300-
DOCK_SCORE_INTER-24.175000-
DOCK_SCORE_INTER_KCAL-5.711023-
DOCK_SCORE_INTER_KCAL-6.073209-
DOCK_SCORE_INTER_KCAL-5.774102-
DOCK_SCORE_INTER_NORM-0.996286-
DOCK_SCORE_INTER_NORM-1.059470-
DOCK_SCORE_INTER_NORM-1.007290-
DOCK_SCORE_INTRA1.877770-
DOCK_SCORE_INTRA5.205600-
DOCK_SCORE_INTRA1.914850-
DOCK_SCORE_INTRA_KCAL0.448498-
DOCK_SCORE_INTRA_KCAL1.243337-
DOCK_SCORE_INTRA_KCAL0.457354-
DOCK_SCORE_INTRA_NORM0.078241-
DOCK_SCORE_INTRA_NORM0.216900-
DOCK_SCORE_INTRA_NORM0.079785-
DOCK_SCORE_KCAL-5.262518-
DOCK_SCORE_KCAL-4.829872-
DOCK_SCORE_KCAL-5.316736-
DOCK_SCORE_NORM-0.918045-
DOCK_SCORE_NORM-0.842570-
DOCK_SCORE_NORM-0.927506-
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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H12N6O-
DOCK_SOURCE_FORMULAC17H12N6O-
DOCK_SOURCE_FORMULAC17H12N6O-
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_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.462800-
DOCK_SOURCE_LOGP2.462800-
DOCK_SOURCE_LOGP2.462800-
DOCK_SOURCE_MW316.324000-
DOCK_SOURCE_MW316.324000-
DOCK_SOURCE_MW316.324000-
DOCK_SOURCE_NAMEZ237462396-
DOCK_SOURCE_NAMEZ237462396-
DOCK_SOURCE_NAMEZ237462396-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA85.590000-
DOCK_SOURCE_TPSA85.590000-
DOCK_SOURCE_TPSA85.590000-
DOCK_STRAIN_DELTA10.489986-
DOCK_STRAIN_DELTA27.912728-
DOCK_STRAIN_DELTA17.631281-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT16-
EXACT_MASS316.10725900399996Da
FORMULAC17H12N6O-
HBA5-
HBD1-
LOGP2.4628000000000005-
MOL_WEIGHT316.32400000000007g/mol
QED_SCORE0.6272894346846571-
ROTATABLE_BONDS3-
TPSA85.59A^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
T16 T16 selection_import_t16 1
native pose available
 2.6128996786723255 -22.2601 5 0.42 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.302336009876763 -20.2217 8 0.53 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.7690631860668535 -22.0331 14 0.78 - Best pose
T16 — T16 1 poses · report selection_import_t16
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
460 2.6128996786723255 -1.00729 -22.2601 6 13 5 0.42 - - - - no geometry warning; 10 clashes; 1 protein 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
368 3.302336009876763 -1.05947 -20.2217 7 13 8 0.53 0.17 0.20 0.40 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.9 Open 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
359 3.7690631860668535 -0.996286 -22.0331 7 14 14 0.78 0.20 0.20 0.25 - no geometry warning; 10 clashes; 2 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…