FAIRMol

KB_Leish_39

ID 1758

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: CCN(Cc1nc2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2[nH]1)[C@@H]1CCCc2cccnc21

Formula: C28H32N8O | MW: 496.6190000000003

LogP: 3.6098000000000026 | TPSA: 94.14

HBA/HBD: 7/1 | RotB: 6

InChIKey: GMKKIUFCSKSIBT-XMMPIXPASA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine N-Methyl amide ×2 H-bond acceptor N ×8 H-bond acceptor O H-bond donor Gatekeeper aromatic β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×3

Functional group

Carbonyl Amide Tertiary amine ×3 Lactam

Ring system

Benzene Pyridine Benzimidazole Imidazole Pyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.739655-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK8.220436-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.731695-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK6.884340-
DOCK_PRIMARY_POSE_ID13359-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL206;A:VAL211-
DOCK_SCAFFOLDO=C(c1ccc2[nH]c(CNC3CCCc4cccnc43)nc2c1)N1CCN(c2ncccn2)CC1-
DOCK_SCORE-25.843400-
DOCK_SCORE_INTER-27.367200-
DOCK_SCORE_INTER_KCAL-6.536546-
DOCK_SCORE_INTER_NORM-0.739655-
DOCK_SCORE_INTRA1.523870-
DOCK_SCORE_INTRA_KCAL0.363970-
DOCK_SCORE_INTRA_NORM0.041186-
DOCK_SCORE_KCAL-6.172593-
DOCK_SCORE_NORM-0.698470-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC28H32N8O-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.609800-
DOCK_SOURCE_MW496.619000-
DOCK_SOURCE_NAMEKB_Leish_39-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA94.140000-
DOCK_STRAIN_DELTA34.268280-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
EXACT_MASS496.26990764400006Da
FORMULAC28H32N8O-
HBA7-
HBD1-
LOGP3.6098000000000026-
MOL_WEIGHT496.6190000000003g/mol
QED_SCORE0.43579533563290546-
ROTATABLE_BONDS6-
TPSA94.14A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T08 T08 dockmulti_91311c650f2e_T08 10
native pose available
 8.220436372584897 -25.8434 10 0.53 - Best pose
T08 — T08 10 poses · report dockmulti_91311c650f2e_T08
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
506 8.220436372584897 -0.739655 -25.8434 4 15 10 0.53 0.33 0.40 0.40 - no geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 34.3 Open pose
509 8.757704974260532 -0.739408 -27.6116 7 18 13 0.68 0.50 0.40 0.40 - no geometry warning; 17 clashes; 15 protein contact clashes; high strain Δ 39.1 Open pose
507 7.372566748999489 -0.868269 -31.1607 7 18 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 45.1 Open pose
514 8.797213922191535 -0.805164 -25.2666 5 20 13 0.68 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 8 protein contact clashes; high strain Δ 48.2 Open pose
511 9.490887063646172 -0.886526 -28.2295 2 19 13 0.68 0.17 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 40.3 Open pose
512 10.562437505559807 -0.793721 -24.8292 6 16 13 0.68 0.50 0.60 0.80 - yes excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 30.9 Open pose
510 10.671787548210144 -0.766329 -27.7565 5 19 13 0.68 0.50 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 65.5 Open pose
505 11.045688259864761 -0.902903 -32.8858 4 20 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 28.4 Open pose
508 58.025992348601946 -0.881517 -31.4214 6 15 12 0.63 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
513 61.414431719673274 -0.810375 -30.6728 3 19 14 0.74 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

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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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