FAIRMol

OSA_Lib_199

ID 2666

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: O=C(/C=C/c1ccccc1)O[C@@H]1C[C@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2

Formula: C34H38NO2+ | MW: 492.6830000000004

LogP: 5.800500000000006 | TPSA: 30.740000000000002

HBA/HBD: 2/1 | RotB: 6

InChIKey: WASNBIZAEJVKCE-PRJHPZHWSA-O

Recognized patterns

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

Bio motif

Michael acceptor Chalcone H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×3 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Ester Enone Ether Alkene

Ring system

Benzene ×3 Piperidine Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.609681-
DOCK_BASE_INTER_RANK-0.558622-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.792799-
DOCK_FINAL_RANK6.516808-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.733486-
DOCK_MAX_CLASH_OVERLAP0.733475-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.478822-
DOCK_PRE_RANK5.953481-
DOCK_PRIMARY_POSE_ID32641-
DOCK_PRIMARY_POSE_ID36516-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-23.663400-
DOCK_SCORE-19.653700-
DOCK_SCORE_INTER-22.558200-
DOCK_SCORE_INTER-20.669000-
DOCK_SCORE_INTER_KCAL-5.387936-
DOCK_SCORE_INTER_KCAL-4.936708-
DOCK_SCORE_INTER_NORM-0.609681-
DOCK_SCORE_INTER_NORM-0.558622-
DOCK_SCORE_INTRA-1.105200-
DOCK_SCORE_INTRA1.015270-
DOCK_SCORE_INTRA_KCAL-0.263973-
DOCK_SCORE_INTRA_KCAL0.242493-
DOCK_SCORE_INTRA_NORM-0.029870-
DOCK_SCORE_INTRA_NORM0.027440-
DOCK_SCORE_KCAL-5.651908-
DOCK_SCORE_KCAL-4.694208-
DOCK_SCORE_NORM-0.639551-
DOCK_SCORE_NORM-0.531182-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC34H38NO2+-
DOCK_SOURCE_FORMULAC34H38NO2+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP5.800500-
DOCK_SOURCE_LOGP5.800500-
DOCK_SOURCE_MW492.683000-
DOCK_SOURCE_MW492.683000-
DOCK_SOURCE_NAMEOSA_Lib_199-
DOCK_SOURCE_NAMEOSA_Lib_199-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA30.740000-
DOCK_SOURCE_TPSA30.740000-
DOCK_STRAIN_DELTA17.232944-
DOCK_STRAIN_DELTA21.388786-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS492.28970587608995Da
FORMULAC34H38NO2+-
HBA2-
HBD1-
LOGP5.800500000000006-
MOL_WEIGHT492.6830000000004g/mol
QED_SCORE0.34824290838217914-
ROTATABLE_BONDS6-
TPSA30.740000000000002A^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 8
native pose available
 4.792799083201984 -23.6634 12 0.92 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 6.516807745245552 -19.6537 11 0.92 - Best pose
T15 — T15 8 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
1799 4.792799083201984 -0.609681 -23.6634 0 16 12 0.92 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; moderate strain Δ 17.2 Open pose
1803 7.174742880620521 -0.511069 -15.2496 0 16 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 21.0 Open pose
1798 8.385153435184167 -0.473269 -13.9527 0 17 12 0.92 - - - - yes excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 26.9 Open pose
1800 58.0785576585796 -0.572484 -17.5145 1 15 12 0.92 - - - - yes excluded; geometry warning; 24 clashes; 1 protein clash Open pose
1802 58.83353008407779 -0.479747 -16.9197 2 15 12 0.92 - - - - yes excluded; geometry warning; 23 clashes; 2 protein clashes Open pose
1796 59.130352434978136 -0.446835 -13.7368 1 15 12 0.92 - - - - yes excluded; geometry warning; 26 clashes; 1 protein clash Open pose
1801 59.31561664234039 -0.557969 -21.4861 1 17 10 0.77 - - - - yes excluded; geometry warning; 22 clashes; 1 protein clash Open pose
1797 59.680343175306106 -0.527503 -16.9575 0 15 9 0.69 - - - - yes excluded; geometry warning; 22 clashes; 1 protein clash Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
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
1875 6.516807745245552 -0.558622 -19.6537 0 16 11 0.92 - - - - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 21.4 Open pose
1872 7.190807307507142 -0.507197 -17.741 0 14 10 0.83 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 21.1 Open pose
1876 8.182772089131788 -0.495706 -5.98547 0 15 7 0.58 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high normalized intra; high strain Δ 32.1 Open pose
1873 57.75120621196201 -0.470127 -15.6967 0 14 7 0.58 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1874 60.83448945062983 -0.585506 -22.3643 2 16 9 0.75 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
1877 60.86979843000875 -0.536661 -7.85984 1 16 8 0.67 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash; high normalized intra Open pose
1879 60.88152099754639 -0.426657 -5.55453 1 14 8 0.67 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1878 61.07996518583175 -0.513862 -13.3019 1 17 8 0.67 - - - - yes excluded; geometry warning; 23 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.