FAIRMol

OHD_Leishmania_61

ID 3313

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

SMILES: C/C1=C/C(=O)O[C@H](C(C)(C)C)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@H](O)CCC[C@@H](O)CCC[C@@H](O)CCC[C@@H](O)CCCCC[C@H](O)C1

Formula: C44H84O10 | MW: 773.1459999999997

LogP: 7.324100000000012 | TPSA: 188.14

HBA/HBD: 10/8 | RotB: -

InChIKey: KIJBTKGTZNJGKC-ZSBUFTLJSA-N

Recognized patterns

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

Bio motif

H-bond acceptor O ×2 H-bond donor ×8 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Ester Alcohol ×8 Lactone Enone Ether Alkene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.435284-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT0.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.149578-
DOCK_GEOMETRY_ALERTok-
DOCK_GEOM_OK1-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:TYR4551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.000000-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK1.171054-
DOCK_PRIMARY_POSE_ID46982-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG472;A:ASN402;A:GLU467;A:HIS461;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR473;A:TYR455-
DOCK_SCAFFOLDO=C1C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO1-
DOCK_SCORE-20.655700-
DOCK_SCORE_INTER-23.505300-
DOCK_SCORE_INTER_KCAL-5.614147-
DOCK_SCORE_INTER_NORM-0.435284-
DOCK_SCORE_INTRA2.648450-
DOCK_SCORE_INTRA_KCAL0.632572-
DOCK_SCORE_INTRA_NORM0.049045-
DOCK_SCORE_KCAL-4.933531-
DOCK_SCORE_NORM-0.382514-
DOCK_SCORE_RESTR0.201168-
DOCK_SCORE_RESTR_NORM0.003725-
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_FORMULAC44H84O10-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD8.000000-
DOCK_SOURCE_HEAVY_ATOMS54.000000-
DOCK_SOURCE_LOGP7.324100-
DOCK_SOURCE_MW773.146000-
DOCK_SOURCE_NAMEOHD_Leishmania_61-
DOCK_SOURCE_RINGS1.000000-
DOCK_SOURCE_TPSA188.140000-
DOCK_STRAIN_DELTA44.975401-
DOCK_STRAIN_OK0-
DOCK_TARGETT20-
EXACT_MASS772.6064488879999Da
FORMULAC44H84O10-
HBA10-
HBD8-
LOGP7.324100000000012-
MOL_WEIGHT773.1459999999997g/mol
QED_SCORE0.1159384520131652-
ROTATABLE_BONDS0-
TPSA188.14A^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
 3.1495781920045673 -20.6557 8 1.00 - 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
17 3.1495781920045673 -0.435284 -20.6557 4 13 8 1.00 0.00 0.00 0.00 - no 4 protein contact clashes; high strain Δ 45.0 Open pose
35 3.154416816731363 -0.342885 -19.0034 3 11 7 0.88 0.50 1.00 1.00 - no 4 protein contact clashes; high strain Δ 44.3 Open pose
10 3.244906241980556 -0.314607 -17.9774 3 13 8 1.00 0.00 0.00 0.00 - no 4 protein contact clashes; high strain Δ 45.5 Open pose
22 51.477432636515516 -0.337187 -18.6312 4 12 7 0.88 0.00 0.00 0.00 - no 5 protein contact clashes Open pose
33 51.5128317188167 -0.422893 -21.5398 4 14 8 1.00 0.00 0.00 0.00 - no 5 protein contact clashes Open pose
30 51.52291388576541 -0.341645 -18.4375 3 11 7 0.88 0.50 1.00 1.00 - no 5 protein contact clashes Open pose
21 51.52689618499677 -0.395567 -20.5856 4 12 8 1.00 0.00 0.00 0.00 - no 5 protein contact clashes Open pose
28 51.5968585591719 -0.386621 -20.647 4 13 8 1.00 0.00 0.00 0.00 - no 6 protein contact clashes Open pose
20 51.7852411472673 -0.409332 -21.6164 5 14 8 1.00 0.00 0.00 0.00 - no 6 protein contact clashes Open pose
34 51.823539464799026 -0.306175 -17.1602 2 11 7 0.88 0.50 1.00 1.00 - no 6 protein contact clashes Open pose
13 51.9848838445662 -0.397744 -20.7284 4 14 8 1.00 0.00 0.00 0.00 - no 7 protein contact clashes Open pose
6 52.05507941491399 -0.336121 -19.2165 5 12 7 0.88 0.00 0.00 0.00 - no 7 protein contact clashes Open pose
19 52.07915794591555 -0.367969 -20.1232 5 14 8 1.00 0.00 0.00 0.00 - no 7 protein contact clashes Open pose
32 52.25823587299784 -0.410652 -19.3179 4 14 8 1.00 0.00 0.00 0.00 - no 8 protein contact clashes Open pose
29 52.623379982113775 -0.385584 -18.6434 4 13 8 1.00 0.00 0.00 0.00 - no 9 protein contact clashes Open pose
12 52.8534971542471 -0.376451 -20.3744 4 14 8 1.00 0.00 0.00 0.00 - no 10 protein contact clashes Open pose
15 53.011885136802846 -0.339544 -18.8786 7 11 8 1.00 0.00 0.00 0.00 - no 10 protein contact clashes Open pose
25 52.15373263361331 -0.421095 -22.2348 4 14 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
9 52.183282088155764 -0.427163 -21.6795 4 13 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
26 52.30364636139604 -0.326705 -17.3155 3 11 7 0.88 0.50 1.00 1.00 - yes excluded; 1 protein clash Open pose
24 52.36396200503552 -0.435684 -21.4829 4 13 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
8 52.4784568629048 -0.4079 -20.9233 4 14 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
31 52.48166637107174 -0.351458 -19.0023 3 11 7 0.88 0.50 1.00 1.00 - yes excluded; 1 protein clash Open pose
5 52.485006359694694 -0.403643 -21.9841 4 15 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
14 52.619633012257744 -0.337984 -18.5965 3 11 7 0.88 0.50 1.00 1.00 - yes excluded; 1 protein clash Open pose
27 52.920022911559954 -0.348481 -18.9958 3 11 7 0.88 0.50 1.00 1.00 - yes excluded; 1 protein clash Open pose
23 52.921745101429536 -0.341063 -19.0491 3 11 7 0.88 0.50 1.00 1.00 - yes excluded; 1 protein clash Open pose
4 52.93650218093233 -0.40623 -21.8316 4 14 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
11 53.01723051800196 -0.323427 -17.9155 3 11 7 0.88 0.50 1.00 1.00 - yes excluded; 1 protein clash Open pose
18 53.15878707893976 -0.3272 -16.2321 4 11 6 0.75 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
16 53.252886458362866 -0.409813 -20.1294 4 14 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash Open pose
7 53.538143163386074 -0.373954 -20.9825 6 12 8 1.00 0.00 0.00 0.00 - yes excluded; 1 protein clash 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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