FAIRMol

OHD_Leishmania_289

ID 374

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (1)
2D structure

SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

Formula: C29H36O15 | MW: 624.5920000000003

LogP: -1.0159000000000007 | TPSA: 245.28999999999996

HBA/HBD: 15/9 | RotB: 10

InChIKey: FBSKJMQYURKNSU-ZLSOWSIRSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Michael acceptor Chalcone Pyranose sugar ×2 H-bond acceptor O ×6 H-bond donor ×9 Gatekeeper aromatic ×2 Michael acceptor (extended) Polyol ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol ×5 Phenol ×4 Enone Ether ×5 Alkene Acetal ×2

Ring system

Benzene ×2 Tetrahydropyran ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.574993-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK6.482437-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614072-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK5.377683-
DOCK_PRIMARY_POSE_ID85-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1-
DOCK_SCORE-21.281200-
DOCK_SCORE_INTER-25.299700-
DOCK_SCORE_INTER_KCAL-6.042732-
DOCK_SCORE_INTER_NORM-0.574993-
DOCK_SCORE_INTRA4.018470-
DOCK_SCORE_INTRA_KCAL0.959795-
DOCK_SCORE_INTRA_NORM0.091329-
DOCK_SCORE_KCAL-5.082929-
DOCK_SCORE_NORM-0.483664-
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_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC29H36O15-
DOCK_SOURCE_HBA15.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_LOGP-1.015900-
DOCK_SOURCE_MW624.592000-
DOCK_SOURCE_NAMEOHD_Leishmania_289-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA245.290000-
DOCK_STRAIN_DELTA30.412572-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS624.2054204519999Da
FORMULAC29H36O15-
HBA15-
HBD9-
LOGP-1.0159000000000007-
MOL_WEIGHT624.5920000000003g/mol
QED_SCORE0.08727041949615721-
ROTATABLE_BONDS10-
TPSA245.28999999999996A^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 1
native pose available
 6.482437326330415 -21.2812 19 0.90 - Best pose
T02 — T02 1 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
85 6.482437326330415 -0.574993 -21.2812 9 22 19 0.90 0.40 0.40 0.40 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 30.4 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.

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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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