FAIRMol

OHD_Leishmania_402

ID 3307

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-QCJKZERHSA-N

Recognized patterns

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

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-0.427779-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.729254-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:CYS4691-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.584277-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK1.840346-
DOCK_PRIMARY_POSE_ID47044-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ASN402;A:CYS469;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER470;A:THR397-
DOCK_SCAFFOLDO=C1C=CC(CCC2CC=C3C4=CCC5CCCCC5C4CCC32)O1-
DOCK_SCORE-17.619700-
DOCK_SCORE_INTER-14.544500-
DOCK_SCORE_INTER_KCAL-3.473896-
DOCK_SCORE_INTER_NORM-0.427779-
DOCK_SCORE_INTRA-3.075250-
DOCK_SCORE_INTRA_KCAL-0.734511-
DOCK_SCORE_INTRA_NORM-0.090449-
DOCK_SCORE_KCAL-4.208395-
DOCK_SCORE_NORM-0.518227-
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_402-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA66.760000-
DOCK_STRAIN_DELTA26.815132-
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
 2.7292537812552076 -17.6197 7 0.88 - 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
79 2.7292537812552076 -0.427779 -17.6197 2 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 26.8 Open pose
101 3.1315517919669613 -0.477068 -18.2024 3 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 22.2 Open pose
97 3.1346466127997603 -0.432519 -20.235 5 8 4 0.50 0.00 0.00 0.00 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 21.6 Open pose
92 52.58740206870634 -0.388246 -19.6523 4 8 8 1.00 0.00 0.00 0.00 - no geometry warning; 7 clashes; 4 protein contact clashes Open pose
85 53.22863864690065 -0.480373 -20.7289 4 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 8 clashes; 6 protein contact clashes Open pose
88 53.94097445403578 -0.45414 -17.9328 6 11 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
104 53.98826959961714 -0.447782 -16.3006 4 8 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
91 54.01488055175043 -0.52756 -16.5958 7 12 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
80 54.01777588350064 -0.525489 -22.1301 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
105 54.27841105021119 -0.445797 -20.3082 5 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
83 54.33339029349714 -0.524722 -23.8081 4 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
99 54.41699394457206 -0.440482 -21.1559 4 10 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
86 54.44905992776786 -0.535755 -22.2171 5 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
87 54.46663420441445 -0.397179 -19.27 4 12 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
93 54.50811299540234 -0.409596 -17.0791 7 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
94 54.55818857723937 -0.393953 -10.43 4 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
100 54.67956616066005 -0.557548 -21.867 6 8 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
82 54.932366719837006 -0.526316 -22.9515 5 11 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
84 54.99585736017654 -0.478666 -21.179 7 11 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
102 55.26542312882701 -0.462092 -17.5468 4 13 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
98 55.50056742009139 -0.411538 -15.5302 2 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
95 55.5445083557601 -0.497923 -15.3469 4 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
81 55.669233240367355 -0.499739 -22.2984 5 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
106 55.93609816588387 -0.524383 -19.666 5 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
89 55.99189793619582 -0.512072 -18.7189 8 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
96 56.179604999679356 -0.43371 -19.3988 4 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
103 56.48243369108201 -0.540136 -19.202 6 10 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
76 56.618427711127026 -0.497149 -19.8244 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
107 56.80370383040688 -0.485037 -19.0145 4 9 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
78 56.80848513541598 -0.486988 -16.601 5 9 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
90 57.25289783693008 -0.602062 -23.1426 5 10 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
77 58.163760772284945 -0.475573 -17.4048 5 10 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 9 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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