FAIRMol

KB_Leish_188

ID 2695

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: C[N@H+](Cc1nc2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cccc2[nH]1)[C@H]1CCCc2cccnc21

Formula: C30H36N6O+2 | MW: 496.65900000000033

LogP: 1.5911000000000017 | TPSA: 70.76

HBA/HBD: 3/3 | RotB: 6

InChIKey: KIEVKAGTIBNAGZ-SANMLTNESA-P

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam

Ring system

Benzene ×2 Pyridine Benzimidazole Imidazole Piperazine Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.630705-
DOCK_BASE_INTER_RANK-0.496563-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.141922-
DOCK_FINAL_RANK6.329837-
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:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.647924-
DOCK_MAX_CLASH_OVERLAP0.646860-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT14-
DOCK_PRE_RANK3.857185-
DOCK_PRE_RANK4.549796-
DOCK_PRIMARY_POSE_ID31491-
DOCK_PRIMARY_POSE_ID35102-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(c1cccc2[nH]c(C[NH2+]C3CCCc4cccnc43)nc12)N1CC[NH+](Cc2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cccc2[nH]c(C[NH2+]C3CCCc4cccnc43)nc12)N1CC[NH+](Cc2ccccc2)CC1-
DOCK_SCORE-16.303200-
DOCK_SCORE-15.879100-
DOCK_SCORE_INTER-23.336100-
DOCK_SCORE_INTER-18.372800-
DOCK_SCORE_INTER_KCAL-5.573734-
DOCK_SCORE_INTER_KCAL-4.388270-
DOCK_SCORE_INTER_NORM-0.630705-
DOCK_SCORE_INTER_NORM-0.496563-
DOCK_SCORE_INTRA7.032890-
DOCK_SCORE_INTRA2.493730-
DOCK_SCORE_INTRA_KCAL1.679778-
DOCK_SCORE_INTRA_KCAL0.595617-
DOCK_SCORE_INTRA_NORM0.190078-
DOCK_SCORE_INTRA_NORM0.067398-
DOCK_SCORE_KCAL-3.893954-
DOCK_SCORE_KCAL-3.792660-
DOCK_SCORE_NORM-0.440627-
DOCK_SCORE_NORM-0.429164-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000005-
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_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC30H36N6O+2-
DOCK_SOURCE_FORMULAC30H36N6O+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.591100-
DOCK_SOURCE_LOGP1.591100-
DOCK_SOURCE_MW496.659000-
DOCK_SOURCE_MW496.659000-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA70.760000-
DOCK_SOURCE_TPSA70.760000-
DOCK_STRAIN_DELTA33.412277-
DOCK_STRAIN_DELTA41.667354-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS496.29396261218Da
FORMULAC30H36N6O+2-
HBA3-
HBD3-
LOGP1.5911000000000017-
MOL_WEIGHT496.65900000000033g/mol
QED_SCORE0.37982139788158203-
ROTATABLE_BONDS6-
TPSA70.76A^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 14
native pose available
 5.141922135185453 -16.3032 9 0.69 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 14
native pose available
 6.329836874120103 -15.8791 6 0.50 - Best pose
T15 — T15 14 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
649 5.141922135185453 -0.630705 -16.3032 2 15 9 0.69 - - - - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 33.4 Open pose
656 5.42402604032544 -0.592016 -21.8619 0 16 9 0.69 - - - - no geometry warning; 20 clashes; 3 protein contact clashes; high strain Δ 28.2 Open pose
646 6.185843704469489 -0.502784 -17.008 2 15 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.6 Open pose
657 7.5336477334395635 -0.572197 -23.0415 2 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 43.5 Open pose
650 8.188688228086543 -0.622368 -25.2424 2 17 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.0 Open pose
655 8.48457357976762 -0.508171 -17.613 0 18 12 0.92 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 29.4 Open pose
652 8.775871039720386 -0.623943 -21.5947 2 16 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 29.9 Open pose
647 9.192990845610725 -0.648528 -18.7502 1 17 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 53.9 Open pose
651 9.249514125414837 -0.624202 -23.9899 3 17 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 44.8 Open pose
653 9.424532937918833 -0.618538 -23.3886 1 19 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
659 11.749990894179652 -0.511613 -15.7973 2 14 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 75.2 Open pose
654 58.642147900070206 -0.683145 -22.1215 2 17 11 0.85 - - - - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
658 58.75090525836889 -0.608733 -22.6015 1 20 13 1.00 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
648 58.96898147157849 -0.589421 -23.5234 0 18 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
T16 — T16 14 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
461 6.329836874120103 -0.496563 -15.8791 2 12 6 0.50 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 41.7 Open pose
465 6.861441620516359 -0.62077 -22.4664 2 13 10 0.83 - - - - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 29.2 Open pose
474 6.939678294666484 -0.535459 -17.3669 3 16 9 0.75 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 38.3 Open pose
468 7.841146584785721 -0.604307 -20.1753 1 16 10 0.83 - - - - no geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 36.0 Open pose
470 8.107422925003313 -0.45824 -12.4432 4 15 7 0.58 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 48.4 Open pose
462 8.788558595226572 -0.69556 -27.5891 3 17 10 0.83 - - - - no geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 49.6 Open pose
473 8.029523227120936 -0.587683 -17.7317 2 15 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.4 Open pose
466 8.188430882679722 -0.486713 -21.4597 1 16 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 51.8 Open pose
464 8.399552734350422 -0.529179 -21.5601 3 14 6 0.50 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 43.3 Open pose
469 8.655752063675342 -0.694464 -25.7255 4 14 6 0.50 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.2 Open pose
472 9.373695636611744 -0.542241 -17.8745 2 10 5 0.42 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 42.7 Open pose
467 57.966130504897976 -0.636148 -22.443 3 15 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
463 58.1128311233084 -0.569667 -22.5446 2 15 10 0.83 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
471 60.68958311552885 -0.587427 -20.8133 2 17 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 3 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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