FAIRMol

OHD_Leishmania_403

ID 3337

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CC1=C[C@@](O)(C[C@H](C)[C@@]2(C)CC[C@H]3C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@@]32C)OC1=O

Formula: C30H44O4 | MW: 468.6780000000003

LogP: 6.090500000000008 | TPSA: 66.76

HBA/HBD: 4/2 | RotB: 3

InChIKey: MOZUULJTOMVCAH-GAUVJTNOSA-N

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Ester Alcohol ×2 Lactone Enone Ether Alkene ×3 Hemiacetal Dienophile

Ring system

Cyclohexane Cyclopentane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.454957-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.766314-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.555934-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK3.239610-
DOCK_PRIMARY_POSE_ID47092-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C1C=CC(CCC2CCC3C4=CCC5CCCCC5C4=CCC23)O1-
DOCK_SCORE-13.188000-
DOCK_SCORE_INTER-15.468500-
DOCK_SCORE_INTER_KCAL-3.694589-
DOCK_SCORE_INTER_NORM-0.454957-
DOCK_SCORE_INTRA2.280560-
DOCK_SCORE_INTRA_KCAL0.544703-
DOCK_SCORE_INTRA_NORM0.067075-
DOCK_SCORE_KCAL-3.149901-
DOCK_SCORE_NORM-0.387882-
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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC30H44O4-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP6.090500-
DOCK_SOURCE_MW468.678000-
DOCK_SOURCE_NAMEOHD_Leishmania_403-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA66.760000-
DOCK_STRAIN_DELTA20.778415-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS468.32395988799993Da
FORMULAC30H44O4-
HBA4-
HBD2-
LOGP6.090500000000008-
MOL_WEIGHT468.6780000000003g/mol
QED_SCORE0.4919334891627495-
ROTATABLE_BONDS3-
TPSA66.76A^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
T20 T20 dockmulti_91311c650f2e_T20 32
native pose available
 3.766314486653479 -13.188 6 0.75 - Best pose
T20 — T20 32 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
127 3.766314486653479 -0.454957 -13.188 5 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 20.8 Open pose
117 3.8481503794168312 -0.490782 -19.6468 6 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 20.5 Open pose
116 3.8929416340771366 -0.476693 -18.3977 4 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 21.3 Open pose
123 53.438781205565505 -0.371974 -16.5086 5 6 5 0.62 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes Open pose
119 54.09861317896037 -0.464918 -15.328 8 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes Open pose
122 54.32829826876005 -0.373257 -6.47412 5 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes Open pose
139 54.06085695181069 -0.349688 -14.5509 4 9 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
131 54.30486347725869 -0.471104 -16.2794 5 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
126 54.33150164596753 -0.427101 -15.7164 4 8 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
132 54.436674292273985 -0.443228 -19.0204 4 9 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
114 55.3446616601106 -0.499873 -17.3322 6 10 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
120 55.35843572333496 -0.517375 -20.4791 5 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
113 55.40699359266639 -0.54612 -20.6125 6 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
111 55.49023547244275 -0.516009 -17.589 6 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
108 55.689481704329005 -0.45713 -17.0944 4 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
133 55.69392034395715 -0.50535 -18.307 6 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
121 55.87027250710402 -0.520519 -22.5987 5 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
134 56.18313233559975 -0.593163 -20.8118 6 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
109 56.26808958417453 -0.507852 -16.0059 6 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
137 57.07025773353678 -0.550331 -17.0087 5 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
128 57.08698998340644 -0.400024 -12.5645 4 7 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
115 57.1377726759664 -0.544259 -19.2167 8 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
112 57.310135571929784 -0.443501 -17.9344 4 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
135 57.42589905533256 -0.559947 -20.6803 10 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
129 57.602165796613704 -0.392992 -13.8894 4 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
130 57.912064833697 -0.511615 -14.0545 4 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
125 58.13818911608305 -0.446499 -15.5767 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
138 58.28446138456561 -0.346185 -13.0154 2 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
110 58.42249907829027 -0.502902 -13.8321 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
124 58.47741065538157 -0.386393 -13.0736 4 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
118 58.52995095478921 -0.502427 -20.0968 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
136 59.26334994117936 -0.548404 -16.3702 5 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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