FAIRMol

KB_Leish_1

ID 2651

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1

Formula: C24H29Cl2N2O3+ | MW: 464.41300000000024

LogP: 3.891700000000002 | TPSA: 63.0

HBA/HBD: 3/3 | RotB: 5

InChIKey: VVNRXHLRZKJTDX-WDJPJFJCSA-O

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 O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Alcohol Chlorine ×2 Aryl ether Ether

Ring system

Benzene ×2 Piperidine Cyclohexane Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.528577-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK4.622462-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.615807-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.862910-
DOCK_PRIMARY_POSE_ID31409-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCC2CCCCC2C1c1ccccc1)Nc1ccccc1-
DOCK_SCORE-14.450900-
DOCK_SCORE_INTER-16.385900-
DOCK_SCORE_INTER_KCAL-3.913707-
DOCK_SCORE_INTER_NORM-0.528577-
DOCK_SCORE_INTRA1.935000-
DOCK_SCORE_INTRA_KCAL0.462167-
DOCK_SCORE_INTRA_NORM0.062420-
DOCK_SCORE_KCAL-3.451540-
DOCK_SCORE_NORM-0.466157-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC24H29Cl2N2O3+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.891700-
DOCK_SOURCE_MW464.413000-
DOCK_SOURCE_NAMEKB_Leish_1-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA63.000000-
DOCK_STRAIN_DELTA24.659211-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS463.15497456809004Da
FORMULAC24H29Cl2N2O3+-
HBA3-
HBD3-
LOGP3.891700000000002-
MOL_WEIGHT464.41300000000024g/mol
QED_SCORE0.6294421641585968-
ROTATABLE_BONDS5-
TPSA63.0A^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
T15 T15 dockmulti_91311c650f2e_T15 24
native pose available
 4.622462314585462 -14.4509 12 0.92 - Best pose
T15 — T15 24 poses · report dockmulti_91311c650f2e_T15
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
567 4.622462314585462 -0.528577 -14.4509 0 15 12 0.92 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 24.7 Open pose
561 4.79951142042891 -0.675333 -19.2884 3 16 8 0.62 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 31.7 Open pose
572 5.099861672538087 -0.542671 -17.0964 1 15 9 0.69 - - - - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 30.5 Open pose
579 5.6092641192618 -0.76348 -18.3872 2 17 11 0.85 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 37.9 Open pose
565 6.389094701526534 -0.763698 -19.0751 3 15 10 0.77 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 41.3 Open pose
566 6.152792168896808 -0.638518 -19.7047 2 15 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 22.3 Open pose
577 55.046488718031675 -0.523747 -17.102 2 14 11 0.85 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
571 55.29128193431024 -0.72328 -17.0936 4 14 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
578 55.607637048829154 -0.653887 -20.3156 5 15 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
564 55.6283215583379 -0.656522 -18.0025 3 11 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
581 55.70074322148339 -0.680896 -21.0359 3 12 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
563 56.3180579406624 -0.642822 -12.3866 2 14 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
568 56.33365373939007 -0.706788 -21.5196 3 15 12 0.92 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
580 56.48390758598899 -0.585589 -17.9076 3 13 8 0.62 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
562 56.547484012997614 -0.523157 -12.0859 4 15 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
575 56.983454850563454 -0.655563 -18.8277 4 13 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
573 57.04633288380171 -0.77725 -20.559 4 17 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
559 57.09185054108184 -0.574982 -13.2386 3 15 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
569 57.094419461925476 -0.610356 -19.2671 4 13 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
560 57.59031621289063 -0.702669 -20.4007 2 14 11 0.85 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
570 57.65580574635975 -0.678144 -18.5742 3 15 11 0.85 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
574 57.768754082948206 -0.624049 -20.3127 2 17 13 1.00 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
576 59.209356287624644 -0.580074 -16.2968 2 15 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
582 62.00000123360644 -0.702801 -18.639 4 12 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 5 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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⚗ AI Structural Analysis

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