FAIRMol

OHD_TbNat_137

ID 2583

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

SMILES: COC(=O)C1=CO[C@@H](O)[C@H]2[C@H](C)[C@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@H]12

Formula: C20H22O7 | MW: 374.389

LogP: 1.9949 | TPSA: 102.29

HBA/HBD: 7/2 | RotB: 4

InChIKey: BPNWHHJDHQFUKA-SWEVEOCPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Michael acceptor (extended) Clear highlight

Bio motif

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

Functional group

Carbonyl ×2 Ester ×2 Alcohol Phenol Enone ×2 Ether ×3 Alkene ×2 Enol ether Hemiacetal

Ring system

Benzene Cyclopentane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.597218-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.841597-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.678723-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK3.670015-
DOCK_PRIMARY_POSE_ID31212-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CC2C=COCC2C1-
DOCK_SCORE-16.303400-
DOCK_SCORE_INTER-16.124900-
DOCK_SCORE_INTER_KCAL-3.851368-
DOCK_SCORE_INTER_NORM-0.597218-
DOCK_SCORE_INTRA-0.178545-
DOCK_SCORE_INTRA_KCAL-0.042645-
DOCK_SCORE_INTRA_NORM-0.006613-
DOCK_SCORE_KCAL-3.894002-
DOCK_SCORE_NORM-0.603831-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC20H22O7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP1.994900-
DOCK_SOURCE_MW374.389000-
DOCK_SOURCE_NAMEOHD_TbNat_137-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.290000-
DOCK_STRAIN_DELTA14.859701-
DOCK_STRAIN_OK1-
DOCK_TARGETT15-
EXACT_MASS374.136553044Da
FORMULAC20H22O7-
HBA7-
HBD2-
LOGP1.9949-
MOL_WEIGHT374.389g/mol
QED_SCORE0.6137014804791582-
ROTATABLE_BONDS4-
TPSA102.29A^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
T15 T15 dockmulti_91311c650f2e_T15 32
native pose available
 3.841597109939606 -16.3034 11 0.85 - Best pose
T15 — T15 32 poses · report dockmulti_91311c650f2e_T15
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
370 3.841597109939606 -0.597218 -16.3034 3 14 11 0.85 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.9 Open pose
366 4.066061588187802 -0.610464 -16.1771 5 14 9 0.69 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 24.7 Open pose
371 4.143420993155386 -0.582824 -7.94904 3 15 9 0.69 - - - - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 20.7 Open pose
388 53.77439663629167 -0.507895 -7.99003 6 14 11 0.85 - - - - no geometry warning; 8 clashes; 8 protein contact clashes Open pose
389 54.33715524981938 -0.551431 -9.74463 3 16 10 0.77 - - - - no geometry warning; 9 clashes; 9 protein contact clashes Open pose
381 54.53512120267008 -0.6215 -14.4364 7 13 6 0.46 - - - - no geometry warning; 9 clashes; 10 protein contact clashes Open pose
369 54.72069705384087 -0.649268 -13.6763 5 16 9 0.69 - - - - no geometry warning; 10 clashes; 10 protein contact clashes Open pose
393 54.725077319321194 -0.598463 -14.7017 3 14 11 0.85 - - - - no geometry warning; 13 clashes; 8 protein contact clashes Open pose
374 55.21488130529305 -0.585574 -10.3213 3 14 8 0.62 - - - - no geometry warning; 8 clashes; 13 protein contact clashes Open pose
397 54.24287246195694 -0.766174 -8.6471 2 14 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high normalized intra Open pose
382 54.4432047723436 -0.598442 -15.698 6 15 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
373 54.97614054076504 -0.628658 -16.2795 3 14 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
367 55.04705356241975 -0.616211 -12.3677 3 14 7 0.54 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
380 55.41674333680011 -0.583055 -12.0771 3 14 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
390 55.518296096953776 -0.746528 -14.2971 5 15 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
396 55.5686055542644 -0.635825 -10.6182 5 15 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
379 55.721138341128835 -0.642029 -16.6581 3 14 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
372 56.15807101248124 -0.561495 -15.3386 5 11 6 0.46 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
368 56.1781046143006 -0.710718 -15.8059 4 14 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
387 56.186429911005035 -0.711181 -17.428 5 16 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
392 56.25155924570757 -0.717599 -11.3285 5 18 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
391 56.479120431258394 -0.727455 -18.6409 3 14 5 0.38 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
394 56.611695578361584 -0.591724 -16.4372 4 15 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
378 56.62549098859373 -0.541627 -14.8473 6 16 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
375 57.01427669276805 -0.695558 -8.41685 7 13 9 0.69 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high normalized intra Open pose
383 57.147838897174594 -0.642536 -15.3338 3 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
376 57.53161219603537 -0.656166 -1.1844 3 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high normalized intra Open pose
385 57.797319927908426 -0.779682 -4.06285 6 17 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high normalized intra Open pose
377 57.82440795129167 -0.677994 -18.3177 3 15 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
395 58.746940087737656 -0.563386 -14.9753 3 14 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
386 58.900175811543505 -0.654416 -15.4399 5 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
384 60.780345436783364 -0.880747 -10.0126 8 15 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high normalized intra 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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⚗ AI Structural Analysis

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