FAIRMol

KB_Leish_188

ID 250

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (38)
2D structure

SMILES: CN(Cc1nc2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2[nH]1)[C@H]1CCCc2cccnc21

Formula: C30H35N6O+ | MW: 495.65100000000035

LogP: 3.0082000000000013 | TPSA: 69.56

HBA/HBD: 4/2 | RotB: 6

InChIKey: KIEVKAGTIBNAGZ-SANMLTNESA-O

Recognized patterns

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

Bio motif

N-Methyl amide ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 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-0.739118-
DOCK_BASE_INTER_RANK-0.412866-
DOCK_BASE_INTER_RANK-0.662156-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK5.055222-
DOCK_FINAL_RANK7.015406-
DOCK_FINAL_RANK7.583104-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.635849-
DOCK_MAX_CLASH_OVERLAP0.643693-
DOCK_MAX_CLASH_OVERLAP0.644024-
DOCK_POSE_COUNT26-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.729695-
DOCK_PRE_RANK4.718823-
DOCK_PRE_RANK6.521845-
DOCK_PRIMARY_POSE_ID733-
DOCK_PRIMARY_POSE_ID18133-
DOCK_PRIMARY_POSE_ID21055-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR45;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG52;A:ASP69;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(c1cccc2nc(CNC3CCCc4cccnc43)[nH]c12)N1CC[NH+](Cc2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cccc2nc(C[NH2+]C3CCCc4cccnc43)[nH]c12)N1CCN(Cc2ccccc2)CC1-
DOCK_SCAFFOLDO=C(c1cccc2[nH]c(C[NH2+]C3CCCc4cccnc43)nc12)N1CCN(Cc2ccccc2)CC1-
DOCK_SCORE-26.521100-
DOCK_SCORE-11.615200-
DOCK_SCORE-19.598000-
DOCK_SCORE_INTER-27.347400-
DOCK_SCORE_INTER-15.276000-
DOCK_SCORE_INTER-24.499800-
DOCK_SCORE_INTER_KCAL-6.531817-
DOCK_SCORE_INTER_KCAL-3.648611-
DOCK_SCORE_INTER_KCAL-5.851679-
DOCK_SCORE_INTER_NORM-0.739118-
DOCK_SCORE_INTER_NORM-0.412866-
DOCK_SCORE_INTER_NORM-0.662156-
DOCK_SCORE_INTRA0.826311-
DOCK_SCORE_INTRA3.660860-
DOCK_SCORE_INTRA4.901810-
DOCK_SCORE_INTRA_KCAL0.197361-
DOCK_SCORE_INTRA_KCAL0.874382-
DOCK_SCORE_INTRA_KCAL1.170778-
DOCK_SCORE_INTRA_NORM0.022333-
DOCK_SCORE_INTRA_NORM0.098942-
DOCK_SCORE_INTRA_NORM0.132481-
DOCK_SCORE_KCAL-6.334459-
DOCK_SCORE_KCAL-2.774244-
DOCK_SCORE_KCAL-4.680904-
DOCK_SCORE_NORM-0.716785-
DOCK_SCORE_NORM-0.313924-
DOCK_SCORE_NORM-0.529675-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_FORMULAC30H35N6O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_LOGP3.008200-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_MW495.651000-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_NAMEKB_Leish_188-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA69.560000-
DOCK_SOURCE_TPSA69.560000-
DOCK_SOURCE_TPSA69.560000-
DOCK_STRAIN_DELTA34.092123-
DOCK_STRAIN_DELTA50.276380-
DOCK_STRAIN_DELTA29.687653-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT10-
DOCK_TARGETT11-
EXACT_MASS495.28668616009Da
FORMULAC30H35N6O+-
HBA4-
HBD2-
LOGP3.0082000000000013-
MOL_WEIGHT495.65100000000035g/mol
QED_SCORE0.43159229820836303-
ROTATABLE_BONDS6-
TPSA69.56A^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
T02 T02 dockmulti_91311c650f2e_T02 26
native pose available
 5.055222150773577 -26.5211 15 0.71 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 7.0154060429700635 -11.6152 11 0.65 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 7.583104340691228 -19.598 13 0.72 - Best pose
T02 — T02 26 poses · report dockmulti_91311c650f2e_T02
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
733 5.055222150773577 -0.739118 -26.5211 1 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 34.1 Open pose
745 5.375843873554705 -0.666012 -26.7132 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 42.6 Open pose
742 5.412367154325793 -0.684603 -18.0164 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 36.2 Open pose
753 5.672244631749802 -0.641938 -24.2542 0 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 31.5 Open pose
741 5.944365449117049 -0.647985 -19.1738 1 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 45.6 Open pose
746 6.116463099465139 -0.601075 -25.532 0 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 37.0 Open pose
743 6.135719338048507 -0.729853 -26.8143 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 42.7 Open pose
756 6.293183387382296 -0.721061 -29.3114 2 14 12 0.57 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 37.5 Open pose
749 6.583361142874363 -0.718459 -28.454 1 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 27.1 Open pose
751 6.657832340087772 -0.724408 -27.0298 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 20 clashes; 5 protein contact clashes; high strain Δ 41.5 Open pose
732 6.798701473728911 -0.727402 -22.3807 1 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 53.3 Open pose
731 6.873124190646189 -0.695817 -24.6461 1 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 55.3 Open pose
748 7.001076559763854 -0.658529 -26.6758 2 19 16 0.76 0.00 0.20 0.20 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 43.1 Open pose
740 7.7906750176752 -0.638331 -19.2618 1 20 17 0.81 0.20 0.20 0.20 - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 50.7 Open pose
754 8.30935986735237 -0.641516 -28.7092 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 71.0 Open pose
750 8.48747499781867 -0.650881 -25.8966 1 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 40.6 Open pose
752 55.8025526412649 -0.749748 -24.7285 1 18 15 0.71 0.00 0.20 0.20 - no geometry warning; 16 clashes; 11 protein contact clashes Open pose
735 7.75343195331093 -0.743617 -24.9413 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 32.6 Open pose
734 8.064388656605804 -0.673188 -17.6561 1 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 38.5 Open pose
738 9.113722165632222 -0.739701 -27.4729 2 18 18 0.86 0.00 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 44.9 Open pose
755 9.509527302898046 -0.635604 -16.7201 1 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 62.0 Open pose
736 9.826628313614366 -0.800981 -25.5375 1 19 17 0.81 0.00 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 25.5 Open pose
739 10.876964291124517 -0.673595 -24.8894 1 15 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 63.5 Open pose
744 56.93641830148738 -0.639962 -25.4764 1 18 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
747 57.698358513556705 -0.666806 -21.7519 1 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
737 57.82255668118601 -0.778049 -24.9242 1 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
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
327 7.0154060429700635 -0.412866 -11.6152 2 14 11 0.65 0.08 0.09 0.09 - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 50.3 Open pose
330 8.13830786553122 -0.284615 -9.20947 6 14 12 0.71 0.23 0.27 0.27 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 69.5 Open pose
329 9.892513973653447 -0.691497 -17.5451 7 16 15 0.88 0.38 0.36 0.36 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 38.6 Open pose
324 12.094940289006843 -0.525789 -14.3441 6 17 14 0.82 0.38 0.36 0.45 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 55.6 Open pose
325 12.567467433982564 -0.679503 -18.0868 5 16 15 0.88 0.31 0.27 0.36 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 80.8 Open pose
326 13.212417045524774 -0.35492 7.41593 3 19 16 0.94 0.15 0.18 0.27 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 71.1 Open pose
328 61.210501616092344 -0.432964 -12.0606 6 15 14 0.82 0.38 0.36 0.45 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
323 63.891854853100575 -0.243323 -0.609683 5 17 13 0.76 0.31 0.27 0.36 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
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
539 7.583104340691228 -0.662156 -19.598 1 19 13 0.72 0.20 0.20 0.25 - no geometry warning; 19 clashes; 11 protein contact clashes; high strain Δ 29.7 Open pose
542 8.28456516246071 -0.574589 -21.3313 1 13 13 0.72 0.00 0.00 0.00 - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 47.8 Open pose
541 9.147539801431252 -0.562609 -20.2124 1 18 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 36.3 Open pose
540 62.43049320007665 -0.600161 -18.1731 4 17 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 16 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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