FAIRMol

OHD_Leishmania_329

ID 2492

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: CC1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

Formula: C44H56O6Si | MW: 709.012

LogP: 6.937200000000009 | TPSA: 85.36

HBA/HBD: 6/1 | RotB: 7

InChIKey: AZCBMOTXHPLSAB-QTNGTJCLSA-N

Recognized patterns

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

Bio motif

H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic ×2 Michael acceptor (extended) ×2 Metal chelator

Functional group

Carbonyl ×2 Ketone Ester Alcohol Lactone Epoxide Enone ×2 Ether ×2 Alkene ×2 Silyl ether

Ring system

Benzene ×2 Cyclohexane ×2 Oxirane Cyclopentane Decalin Spirocycle Oxepane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.337497-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK5.936377-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620622-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.414287-
DOCK_PRIMARY_POSE_ID28119-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG342;A:ASN20;A:ASP243;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_SCAFFOLDO=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1CO[SiH](c1ccccc1)c1ccccc1-
DOCK_SCORE-19.633800-
DOCK_SCORE_INTER-17.212300-
DOCK_SCORE_INTER_KCAL-4.111089-
DOCK_SCORE_INTER_NORM-0.337497-
DOCK_SCORE_INTRA-2.421490-
DOCK_SCORE_INTRA_KCAL-0.578363-
DOCK_SCORE_INTRA_NORM-0.047480-
DOCK_SCORE_KCAL-4.689455-
DOCK_SCORE_NORM-0.384977-
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_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC44H56O6Si-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS51.000000-
DOCK_SOURCE_LOGP6.937200-
DOCK_SOURCE_MW709.012000-
DOCK_SOURCE_NAMEOHD_Leishmania_329-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_TPSA85.360000-
DOCK_STRAIN_DELTA37.368180-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
EXACT_MASS708.3846160420001Da
FORMULAC44H56O6Si-
HBA6-
HBD1-
LOGP6.937200000000009-
MOL_WEIGHT709.012g/mol
QED_SCORE0.19079952279494533-
ROTATABLE_BONDS7-
TPSA85.36A^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
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 5.936377361748871 -19.6338 14 0.93 - Best pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_T14
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
98 5.936377361748871 -0.337497 -19.6338 2 19 14 0.93 0.00 0.00 0.20 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 37.4 Open pose
96 6.113074596669841 -0.30871 -9.70198 0 16 14 0.93 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 43.1 Open pose
97 6.5137644441504605 -0.350313 -12.2108 0 13 12 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 36.7 Open pose
94 55.885319575131895 -0.390791 -16.8562 5 19 13 0.87 0.17 0.20 0.20 - no geometry warning; 16 clashes; 10 protein contact clashes Open pose
99 56.783952093001055 -0.358862 -15.626 5 23 13 0.87 0.17 0.20 0.20 - no geometry warning; 17 clashes; 12 protein contact clashes Open pose
92 56.743318670878516 -0.367027 -16.3762 2 14 9 0.60 0.00 0.00 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
95 57.27409580715373 -0.395534 -15.3682 4 20 14 0.93 0.17 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
93 59.16757900197697 -0.364585 -13.5102 4 15 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 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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