FAIRMol

OHD_Leishmania_402

ID 3069

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=C3C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)OC1=O

Formula: C30H44O4 | MW: 468.6780000000003

LogP: 6.090500000000008 | TPSA: 66.76

HBA/HBD: 4/2 | RotB: 3

InChIKey: HBCNKOIWIKGWGW-DISIZRIPSA-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 ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.370418-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK1.720949-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:LEU261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.585290-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK1.056343-
DOCK_PRIMARY_POSE_ID42175-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ASN22;A:ILE106;A:LEU26;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C1C=CC(CCC2CC=C3C4=CCC5CCCCC5C4CCC32)O1-
DOCK_SCORE-14.357900-
DOCK_SCORE_INTER-12.594200-
DOCK_SCORE_INTER_KCAL-3.008074-
DOCK_SCORE_INTER_NORM-0.370418-
DOCK_SCORE_INTRA-1.763740-
DOCK_SCORE_INTRA_KCAL-0.421262-
DOCK_SCORE_INTRA_NORM-0.051875-
DOCK_SCORE_KCAL-3.429327-
DOCK_SCORE_NORM-0.422292-
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_T18_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_402-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA66.760000-
DOCK_STRAIN_DELTA23.076762-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
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
T18 T18 dockmulti_91311c650f2e_T18 32
native pose available
 1.7209488645168085 -14.3579 5 0.38 - Best pose
T18 — T18 32 poses · report dockmulti_91311c650f2e_T18
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
88 1.7209488645168085 -0.370418 -14.3579 4 7 5 0.38 - - - - no geometry warning; 7 clashes; high strain Δ 23.1 Open pose
89 1.9501705956415614 -0.370774 -13.2272 4 6 5 0.38 - - - - no geometry warning; 8 clashes; high strain Δ 23.9 Open pose
114 2.2461985575740226 -0.367185 -16.8726 4 8 7 0.54 - - - - no geometry warning; 6 clashes; 1 protein contact clash; high strain Δ 23.9 Open pose
113 51.61772706948908 -0.416919 -16.9974 2 12 8 0.62 - - - - no geometry warning; 7 clashes; 1 protein contact clash Open pose
101 51.90328938775324 -0.416326 -15.5934 1 9 7 0.54 - - - - no geometry warning; 6 clashes; 3 protein contact clashes Open pose
97 52.00085889614346 -0.379055 -16.8825 0 9 8 0.62 - - - - no geometry warning; 8 clashes; 2 protein contact clashes Open pose
87 52.03556537490991 -0.428005 -19.4791 1 9 7 0.54 - - - - no geometry warning; 7 clashes; 2 protein contact clashes Open pose
106 52.395370131282796 -0.373125 -16.5966 1 12 9 0.69 - - - - no geometry warning; 6 clashes; 4 protein contact clashes Open pose
90 52.422527653357136 -0.38212 -19.2962 4 11 6 0.46 - - - - no geometry warning; 7 clashes; 4 protein contact clashes Open pose
116 53.345330820960406 -0.382426 -16.7242 3 12 9 0.69 - - - - no geometry warning; 7 clashes; 7 protein contact clashes Open pose
108 53.98277682409344 -0.438448 -19.9946 3 11 7 0.54 - - - - no geometry warning; 8 clashes; 9 protein contact clashes Open pose
111 54.26258051398848 -0.461515 -16.0744 4 12 6 0.46 - - - - no geometry warning; 7 clashes; 10 protein contact clashes Open pose
105 54.30018709479105 -0.327816 -10.7379 4 11 7 0.54 - - - - no geometry warning; 8 clashes; 9 protein contact clashes Open pose
98 53.792973632096896 -0.395203 -15.5098 3 10 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
107 53.81112201753608 -0.435478 -20.0957 4 9 9 0.69 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
112 53.85825375160986 -0.444809 -15.9748 3 12 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
92 53.917622606084606 -0.432927 -18.6691 4 10 6 0.46 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
93 54.091970490107315 -0.343071 -18.8534 2 9 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
109 54.44222700976307 -0.34934 -16.5954 3 11 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
100 54.55442795662268 -0.385085 -13.8207 4 7 4 0.31 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
99 55.21485435204975 -0.506731 -20.9184 4 12 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
91 55.36476350021454 -0.442571 -17.8389 3 13 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
110 56.10615581085758 -0.422135 -13.2226 7 13 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
94 56.108680097566385 -0.413665 -17.6834 6 14 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
117 56.1641943707042 -0.425687 -18.8721 6 16 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
96 56.303389802872545 -0.501163 -20.776 5 12 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
86 56.43933988675653 -0.419165 -16.2531 3 13 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
115 56.9878496326975 -0.39331 -14.9578 6 14 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
103 57.43863115779557 -0.513933 -19.5629 3 13 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
102 58.03075162285602 -0.515541 -19.8443 3 14 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
104 59.05688551676291 -0.373577 -11.5487 4 12 8 0.62 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
95 59.06479898345056 -0.599574 -25.2867 4 14 9 0.69 - - - - yes excluded; geometry warning; 7 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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