FAIRMol

KB_Leish_81

ID 5016

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

SMILES: Cc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(C)c1Cc1ccccc1

Formula: C20H19N7 | MW: 357.421

LogP: 2.9091400000000016 | TPSA: 95.4

HBA/HBD: 6/1 | RotB: 4

InChIKey: XXYXJTKPTFBPLV-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×6 H-bond donor Gatekeeper aromatic Ionizable base

Functional group

Primary amine

Ring system

Benzene Pyridine Triazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.163640-
DOCK_BASE_INTER_RANK-0.704504-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.276696-
DOCK_FINAL_RANK3.525750-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR3971-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655409-
DOCK_MAX_CLASH_OVERLAP0.655512-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.259355-
DOCK_PRE_RANK3.508552-
DOCK_PRIMARY_POSE_ID12315-
DOCK_PRIMARY_POSE_ID13038-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397-
DOCK_SCAFFOLDc1ccc(Cc2cnn(-c3ncnc(-c4ccccn4)n3)c2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2cnn(-c3ncnc(-c4ccccn4)n3)c2)cc1-
DOCK_SCORE-32.136900-
DOCK_SCORE-19.480100-
DOCK_SCORE_INTER-31.418300-
DOCK_SCORE_INTER-19.021600-
DOCK_SCORE_INTER_KCAL-7.504135-
DOCK_SCORE_INTER_KCAL-4.543233-
DOCK_SCORE_INTER_NORM-1.163640-
DOCK_SCORE_INTER_NORM-0.704504-
DOCK_SCORE_INTRA-0.718593-
DOCK_SCORE_INTRA-0.524715-
DOCK_SCORE_INTRA_KCAL-0.171633-
DOCK_SCORE_INTRA_KCAL-0.125326-
DOCK_SCORE_INTRA_NORM-0.026615-
DOCK_SCORE_INTRA_NORM-0.019434-
DOCK_SCORE_KCAL-7.675770-
DOCK_SCORE_KCAL-4.652744-
DOCK_SCORE_NORM-1.190260-
DOCK_SCORE_NORM-0.721486-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.066188-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.002451-
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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H19N7-
DOCK_SOURCE_FORMULAC20H19N7-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.909140-
DOCK_SOURCE_LOGP2.909140-
DOCK_SOURCE_MW357.421000-
DOCK_SOURCE_MW357.421000-
DOCK_SOURCE_NAMEKB_Leish_81-
DOCK_SOURCE_NAMEKB_Leish_81-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA95.400000-
DOCK_SOURCE_TPSA95.400000-
DOCK_STRAIN_DELTA13.442958-
DOCK_STRAIN_DELTA13.299937-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS357.17019360800003Da
FORMULAC20H19N7-
HBA6-
HBD1-
LOGP2.9091400000000016-
MOL_WEIGHT357.421g/mol
QED_SCORE0.6032421163384878-
ROTATABLE_BONDS4-
TPSA95.4A^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
T19 T19 selection_import_t19 1
native pose available
 1.2766960703478525 -32.1369 7 0.26 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.5257496922105673 -19.4801 6 0.75 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
114 1.2766960703478525 -1.16364 -32.1369 6 17 7 0.26 0.08 0.20 0.25 - no geometry warning; 11 clashes; 7 protein contact clashes; 1 cofactor-context clash 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
159 3.5257496922105673 -0.704504 -19.4801 7 9 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes 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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