FAIRMol

ulfkktlib_1515

ID 1662

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

SMILES: [NH3+]CCc1c(C(=O)NCc2ccccn2)cnn1-c1ccccc1

Formula: C18H20N5O+ | MW: 322.3920000000001

LogP: 0.9816999999999998 | TPSA: 87.45

HBA/HBD: 3/2 | RotB: 6

InChIKey: BWHMOTPBCQRVNX-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.254550-
DOCK_BASE_INTER_RANK-1.085170-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK1.527146-
DOCK_FINAL_RANK0.446031-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2381-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::D:ARG2871-
DOCK_IFP::D:HIS2671-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.650596-
DOCK_MAX_CLASH_OVERLAP0.650488-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.393567-
DOCK_PRE_RANK1.459364-
DOCK_PRIMARY_POSE_ID2178-
DOCK_PRIMARY_POSE_ID4234-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t04-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TRP238;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDO=C(NCc1ccccn1)c1cnn(-c2ccccc2)c1-
DOCK_SCAFFOLDO=C(NCc1ccccn1)c1cnn(-c2ccccc2)c1-
DOCK_SCORE-28.095700-
DOCK_SCORE-27.914300-
DOCK_SCORE_INTER-26.044200-
DOCK_SCORE_INTER-30.109100-
DOCK_SCORE_INTER_KCAL-7.191438-
DOCK_SCORE_INTER_KCAL-6.220553-
DOCK_SCORE_INTER_NORM-1.254550-
DOCK_SCORE_INTER_NORM-1.085170-
DOCK_SCORE_INTRA2.013370-
DOCK_SCORE_INTRA-1.870140-
DOCK_SCORE_INTRA_KCAL-0.446675-
DOCK_SCORE_INTRA_KCAL0.480885-
DOCK_SCORE_INTRA_NORM-0.077923-
DOCK_SCORE_INTRA_NORM0.083891-
DOCK_SCORE_KCAL-6.667219-
DOCK_SCORE_KCAL-6.710546-
DOCK_SCORE_NORM-1.170650-
DOCK_SCORE_NORM-1.163100-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H20N5O+-
DOCK_SOURCE_FORMULAC18H20N5O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP0.981700-
DOCK_SOURCE_LOGP0.981700-
DOCK_SOURCE_MW322.392000-
DOCK_SOURCE_MW322.392000-
DOCK_SOURCE_NAMEulfkktlib_1515-
DOCK_SOURCE_NAMEulfkktlib_1515-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA87.450000-
DOCK_SOURCE_TPSA87.450000-
DOCK_STRAIN_DELTA35.968229-
DOCK_STRAIN_DELTA42.882457-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT07-
EXACT_MASS322.16623668009004Da
FORMULAC18H20N5O+-
HBA3-
HBD2-
LOGP0.9816999999999998-
MOL_WEIGHT322.3920000000001g/mol
QED_SCORE0.709039880615338-
ROTATABLE_BONDS6-
TPSA87.45A^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
T04 T04 selection_import_t04 1
native pose available
 0.44603122384770455 -27.9143 11 0.58 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.5271462943919571 -28.0957 14 0.74 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
145 0.44603122384770455 -1.08517 -27.9143 2 12 11 0.58 0.00 0.00 0.20 - no geometry warning; 10 clashes; 2 protein contact clashes; high strain Δ 36.0 Open pose
T07 — T07 1 poses · report selection_import_t07
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
171 1.5271462943919571 -1.25455 -28.0957 3 18 14 0.74 0.00 0.00 0.20 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 42.9 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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