FAIRMol

KB_Leish_1

ID 2936

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
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-VEXUSMLFSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Chlorine 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
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.582249-
DOCK_BASE_INTER_RANK-0.642010-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.048895-
DOCK_FINAL_RANK3.804485-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659911-
DOCK_MAX_CLASH_OVERLAP0.620831-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.110935-
DOCK_PRE_RANK3.355654-
DOCK_PRIMARY_POSE_ID35027-
DOCK_PRIMARY_POSE_ID47568-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(C[NH+]1CCC2CCCCC2C1c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(C[NH+]1CCC2CCCCC2C1c1ccccc1)Nc1ccccc1-
DOCK_SCORE-15.350200-
DOCK_SCORE-20.540400-
DOCK_SCORE_INTER-18.049700-
DOCK_SCORE_INTER-19.902300-
DOCK_SCORE_INTER_KCAL-4.311099-
DOCK_SCORE_INTER_KCAL-4.753585-
DOCK_SCORE_INTER_NORM-0.582249-
DOCK_SCORE_INTER_NORM-0.642010-
DOCK_SCORE_INTRA2.699470-
DOCK_SCORE_INTRA-0.638134-
DOCK_SCORE_INTRA_KCAL0.644758-
DOCK_SCORE_INTRA_KCAL-0.152416-
DOCK_SCORE_INTRA_NORM0.087080-
DOCK_SCORE_INTRA_NORM-0.020585-
DOCK_SCORE_KCAL-3.666334-
DOCK_SCORE_KCAL-4.905992-
DOCK_SCORE_NORM-0.495169-
DOCK_SCORE_NORM-0.662595-
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_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC24H29Cl2N2O3+-
DOCK_SOURCE_FORMULAC24H29Cl2N2O3+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.891700-
DOCK_SOURCE_LOGP3.891700-
DOCK_SOURCE_MW464.413000-
DOCK_SOURCE_MW464.413000-
DOCK_SOURCE_NAMEKB_Leish_1-
DOCK_SOURCE_NAMEKB_Leish_1-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA63.000000-
DOCK_SOURCE_TPSA63.000000-
DOCK_STRAIN_DELTA27.632669-
DOCK_STRAIN_DELTA19.480518-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT20-
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
T20 T20 dockmulti_91311c650f2e_T20 24
native pose available
 3.8044852916316727 -20.5404 7 0.88 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 5.04889500330964 -15.3502 7 0.58 - Best pose
T20 — T20 24 poses · report dockmulti_91311c650f2e_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
603 3.8044852916316727 -0.64201 -20.5404 5 16 7 0.88 1.00 1.00 1.00 - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 19.5 Open pose
586 4.133639480999813 -0.459657 -14.3137 2 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.8 Open pose
606 4.35679852248012 -0.482688 -12.5267 3 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 30.3 Open pose
588 4.768513570953907 -0.486377 -11.4717 2 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 25.3 Open pose
604 4.897872850082145 -0.647312 -17.7174 3 13 5 0.62 0.50 1.00 1.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 35.6 Open pose
590 5.058545229338493 -0.495512 -12.4848 4 10 6 0.75 0.50 1.00 1.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 39.5 Open pose
595 53.63205230972664 -0.576969 -14.0648 4 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 15 clashes; 3 protein contact clashes Open pose
598 53.823562632082904 -0.489728 -15.4323 2 11 5 0.62 0.50 1.00 1.00 - no geometry warning; 10 clashes; 7 protein contact clashes Open pose
593 53.951856578686 -0.514805 -12.1895 2 13 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
592 54.34499684632277 -0.508151 -16.6176 2 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
608 54.48600947378974 -0.486729 -12.6698 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
591 54.6487906993372 -0.458473 -13.1069 4 9 5 0.62 0.00 0.00 0.00 - no geometry warning; 12 clashes; 8 protein contact clashes Open pose
594 54.636622114209594 -0.539596 -17.8162 4 11 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
597 54.994155520595946 -0.541822 -15.8613 2 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
605 55.00188070827766 -0.533242 -15.8009 3 12 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
607 55.18067594788496 -0.538428 -16.8563 2 14 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
587 55.373123738271175 -0.51175 -14.9857 4 9 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
585 55.59791610234486 -0.54959 -14.884 3 10 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
596 55.86089068647122 -0.538897 -15.7883 2 12 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
601 56.07350512110974 -0.564946 -13.7397 2 12 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
589 56.121280930227165 -0.56093 -12.5425 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
600 56.23209528423411 -0.541966 -18.3447 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
602 56.32772230499301 -0.49774 -16.9141 5 9 4 0.50 1.00 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
599 58.35248215172916 -0.515234 -15.3395 3 8 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T16 — T16 24 poses · report dockmulti_91311c650f2e_T16
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
386 5.04889500330964 -0.582249 -15.3502 3 13 7 0.58 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 27.6 Open pose
388 6.699680434476487 -0.876173 -23.3192 5 14 6 0.50 - - - - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 32.3 Open pose
392 7.357133203943192 -0.60999 -13.2463 4 12 7 0.58 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 42.0 Open pose
380 6.995481301245248 -0.553748 -11.4268 2 17 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.9 Open pose
383 7.493309597392498 -0.60514 -14.0984 3 13 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.9 Open pose
378 7.5527008820243635 -0.642283 -15.0328 5 15 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.8 Open pose
395 55.53515338651712 -0.606552 -15.425 1 14 8 0.67 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
393 56.23572476535945 -0.683482 -17.0219 3 15 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
379 56.6266773907136 -0.547826 -9.18538 2 15 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
385 56.70770719150399 -0.731306 -23.6734 3 13 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
381 56.88766429102111 -0.810642 -23.3319 3 15 6 0.50 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
387 56.91839106122524 -0.714746 -20.9139 2 16 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
391 57.01029957077979 -0.717756 -20.4792 6 10 6 0.50 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
389 57.14245644007512 -0.769954 -19.345 5 15 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
384 57.419456380965755 -0.588605 -14.6981 2 16 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
376 57.764354561242754 -0.543591 -15.164 2 10 6 0.50 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
382 57.79014964446977 -0.736543 -22.5192 3 15 6 0.50 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
390 57.809059650181844 -0.771028 -23.1672 5 14 6 0.50 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
397 57.90883832160699 -0.617507 -18.4212 2 14 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
398 57.984342221875046 -0.83277 -24.6131 3 15 6 0.50 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
377 58.19397974886769 -0.658949 -17.5313 2 14 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
394 58.19821300993624 -0.766089 -23.6755 3 14 6 0.50 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
396 60.01756934145726 -0.677641 -19.8411 4 11 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 4 protein clashes Open pose
399 61.76318792298458 -0.634659 -17.3185 4 11 7 0.58 - - - - yes excluded; geometry warning; 13 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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⚗ AI Structural Analysis

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