FAIRMol

Z1541758605

ID 1404

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

SMILES: CCCc1[nH+]c(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Formula: C24H27N6O3+ | MW: 447.5190000000002

LogP: 3.075700000000001 | TPSA: 131.06

HBA/HBD: 5/3 | RotB: 8

InChIKey: VTRAEEWXHOVJFV-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Biphenyl H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Carboxylic acid Alcohol

Ring system

Benzene ×2 Imidazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.842178-
DOCK_BASE_INTER_RANK-0.578650-
DOCK_BASE_INTER_RANK-0.919290-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.502983-
DOCK_FINAL_RANK4.855570-
DOCK_FINAL_RANK5.063068-
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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.627025-
DOCK_MAX_CLASH_OVERLAP0.626932-
DOCK_MAX_CLASH_OVERLAP0.646599-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.417161-
DOCK_PRE_RANK4.772218-
DOCK_PRE_RANK4.963024-
DOCK_PRIMARY_POSE_ID1911-
DOCK_PRIMARY_POSE_ID13434-
DOCK_PRIMARY_POSE_ID14791-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR54;A:THR83;A:VAL156;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3cc[nH+]c3)cc2)c1-
DOCK_SCAFFOLDc1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3cc[nH+]c3)cc2)c1-
DOCK_SCAFFOLDc1ccc(-c2nnn[nH]2)c(-c2ccc(Cn3cc[nH+]c3)cc2)c1-
DOCK_SCORE-28.405400-
DOCK_SCORE-24.052700-
DOCK_SCORE-29.398900-
DOCK_SCORE_INTER-27.791900-
DOCK_SCORE_INTER-19.095400-
DOCK_SCORE_INTER-30.336600-
DOCK_SCORE_INTER_KCAL-6.637984-
DOCK_SCORE_INTER_KCAL-4.560860-
DOCK_SCORE_INTER_KCAL-7.245776-
DOCK_SCORE_INTER_NORM-0.842178-
DOCK_SCORE_INTER_NORM-0.578650-
DOCK_SCORE_INTER_NORM-0.919290-
DOCK_SCORE_INTRA-0.613486-
DOCK_SCORE_INTRA-4.957280-
DOCK_SCORE_INTRA0.937638-
DOCK_SCORE_INTRA_KCAL-0.146529-
DOCK_SCORE_INTRA_KCAL-1.184026-
DOCK_SCORE_INTRA_KCAL0.223951-
DOCK_SCORE_INTRA_NORM-0.018590-
DOCK_SCORE_INTRA_NORM-0.150221-
DOCK_SCORE_INTRA_NORM0.028413-
DOCK_SCORE_KCAL-6.784516-
DOCK_SCORE_KCAL-5.744891-
DOCK_SCORE_KCAL-7.021810-
DOCK_SCORE_NORM-0.860769-
DOCK_SCORE_NORM-0.728870-
DOCK_SCORE_NORM-0.890877-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H27N6O3+-
DOCK_SOURCE_FORMULAC24H27N6O3+-
DOCK_SOURCE_FORMULAC24H27N6O3+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP3.075700-
DOCK_SOURCE_LOGP3.075700-
DOCK_SOURCE_LOGP3.075700-
DOCK_SOURCE_MW447.519000-
DOCK_SOURCE_MW447.519000-
DOCK_SOURCE_MW447.519000-
DOCK_SOURCE_NAMEZ1541758605-
DOCK_SOURCE_NAMEZ1541758605-
DOCK_SOURCE_NAMEZ1541758605-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA131.060000-
DOCK_SOURCE_TPSA131.060000-
DOCK_SOURCE_TPSA131.060000-
DOCK_STRAIN_DELTA50.295355-
DOCK_STRAIN_DELTA49.312366-
DOCK_STRAIN_DELTA55.817555-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS447.21391514409015Da
FORMULAC24H27N6O3+-
HBA5-
HBD3-
LOGP3.075700000000001-
MOL_WEIGHT447.5190000000002g/mol
QED_SCORE0.3803922170728585-
ROTATABLE_BONDS8-
TPSA131.06A^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
T03 T03 selection_import_t03 1
native pose available
 3.5029826523423684 -28.4054 14 0.70 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.855569708198166 -24.0527 8 1.00 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.063067709584083 -29.3989 19 0.90 - Best 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
556 3.5029826523423684 -0.842178 -28.4054 4 15 14 0.70 0.29 0.20 0.20 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 50.3 Open pose
T20 — T20 1 poses · report selection_import_t20
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
555 4.855569708198166 -0.57865 -24.0527 6 10 8 1.00 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 49.3 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
553 5.063067709584083 -0.91929 -29.3989 10 22 19 0.90 0.40 0.45 0.45 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 55.8 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…