FAIRMol

OHD_TbNat_133

ID 1567

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: CC1(C)O[C@@H]2CC(=O)C=C[C@@]2(c2cc(=O)c3c(O)cc(O)cc3o2)O1

Formula: C18H16O7 | MW: 344.3190000000001

LogP: 2.08 | TPSA: 106.2

HBA/HBD: 7/2 | RotB: 1

InChIKey: GZSOEYBHNODVMG-QAPCUYQASA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Enone Ether ×2 Alkene Acetal

Ring system

Benzene Dioxolane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.098940-
DOCK_BASE_INTER_RANK-0.925128-
DOCK_BASE_INTER_RANK-1.087240-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK2.895921-
DOCK_FINAL_RANK3.814350-
DOCK_FINAL_RANK3.711892-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.670311-
DOCK_MAX_CLASH_OVERLAP0.626793-
DOCK_MAX_CLASH_OVERLAP0.644351-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK2.327572-
DOCK_PRE_RANK3.638603-
DOCK_PRE_RANK3.140384-
DOCK_PRIMARY_POSE_ID13133-
DOCK_PRIMARY_POSE_ID25652-
DOCK_PRIMARY_POSE_ID44910-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCAFFOLDO=C1C=CC2(c3cc(=O)c4ccccc4o3)OCOC2C1-
DOCK_SCORE-24.162300-
DOCK_SCORE-21.718900-
DOCK_SCORE-23.888100-
DOCK_SCORE_INTER-27.473400-
DOCK_SCORE_INTER-23.128200-
DOCK_SCORE_INTER-27.180900-
DOCK_SCORE_INTER_KCAL-6.561912-
DOCK_SCORE_INTER_KCAL-5.524078-
DOCK_SCORE_INTER_KCAL-6.492049-
DOCK_SCORE_INTER_NORM-1.098940-
DOCK_SCORE_INTER_NORM-0.925128-
DOCK_SCORE_INTER_NORM-1.087240-
DOCK_SCORE_INTRA3.311090-
DOCK_SCORE_INTRA1.409340-
DOCK_SCORE_INTRA3.292780-
DOCK_SCORE_INTRA_KCAL0.790841-
DOCK_SCORE_INTRA_KCAL0.336615-
DOCK_SCORE_INTRA_KCAL0.786467-
DOCK_SCORE_INTRA_NORM0.132444-
DOCK_SCORE_INTRA_NORM0.056374-
DOCK_SCORE_INTRA_NORM0.131711-
DOCK_SCORE_KCAL-5.771069-
DOCK_SCORE_KCAL-5.187472-
DOCK_SCORE_KCAL-5.705577-
DOCK_SCORE_NORM-0.966493-
DOCK_SCORE_NORM-0.868754-
DOCK_SCORE_NORM-0.955526-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_FORMULAC18H16O7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_LOGP2.080000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_MW344.319000-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_NAMEOHD_TbNat_133-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA106.200000-
DOCK_SOURCE_TPSA106.200000-
DOCK_SOURCE_TPSA106.200000-
DOCK_STRAIN_DELTA21.472484-
DOCK_STRAIN_DELTA14.929120-
DOCK_STRAIN_DELTA21.525139-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT19-
EXACT_MASS344.089602852Da
FORMULAC18H16O7-
HBA7-
HBD2-
LOGP2.08-
MOL_WEIGHT344.3190000000001g/mol
QED_SCORE0.8154995835820612-
ROTATABLE_BONDS1-
TPSA106.2A^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
T08 T08 dockmulti_91311c650f2e_T08 12
native pose available
 2.895921407661222 -24.1623 13 0.68 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 12
native pose available
 3.7118923633706116 -23.8881 7 0.26 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 12
native pose available
 3.8143501460276124 -21.7189 13 0.68 - Best pose
T08 — T08 12 poses · report dockmulti_91311c650f2e_T08
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
280 2.895921407661222 -1.09894 -24.1623 6 15 13 0.68 0.33 0.40 0.60 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 21.5 Open pose
281 3.8069432923038637 -1.06962 -26.6251 4 16 14 0.74 0.50 0.40 0.60 - no geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 15.8 Open pose
273 4.078245683244583 -1.18612 -28.706 4 16 14 0.74 0.50 0.40 0.60 - no geometry warning; 8 clashes; 11 protein contact clashes; moderate strain Δ 12.9 Open pose
277 4.278491982231375 -1.14936 -27.8534 4 16 14 0.74 0.50 0.40 0.60 - no geometry warning; 8 clashes; 11 protein contact clashes; moderate strain Δ 16.3 Open pose
272 3.4217775945225872 -1.20735 -26.6499 6 16 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 17.1 Open pose
276 4.349365273738883 -1.19624 -25.786 7 15 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 20.6 Open pose
271 5.000250206115846 -1.36988 -33.4963 9 15 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
279 5.126145103812303 -1.23305 -30.1377 9 14 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 16.2 Open pose
274 5.2462377996531915 -1.23536 -30.2361 5 15 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 16.0 Open pose
278 54.884919210224076 -1.15437 -28.6973 5 15 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
270 55.09338546050683 -1.28815 -31.1159 5 15 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
275 56.44579575100415 -1.32319 -31.9299 10 15 14 0.74 0.33 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
T19 — T19 12 poses · report dockmulti_91311c650f2e_T19
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
177 3.7118923633706116 -1.08724 -23.8881 6 18 7 0.26 0.08 0.20 0.25 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 21.5 Open pose
173 5.587412437695855 -1.03109 -22.4337 6 18 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.3 Open pose
169 6.1781616990200305 -1.13806 -26.4485 6 18 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 18.9 Open pose
174 6.9299868687335096 -1.27341 -29.8656 9 15 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 16.5 Open pose
170 7.227080540346497 -1.27856 -29.2521 9 15 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 21.5 Open pose
178 7.443509634901709 -1.27189 -30.5071 9 15 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 16.3 Open pose
167 7.4470704028265216 -1.13514 -26.0969 8 17 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 14.3 Open pose
171 8.108093599831854 -1.11327 -26.7014 8 16 6 0.22 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 15.1 Open pose
175 9.20553497461885 -1.10759 -26.8075 9 16 6 0.22 0.17 0.40 0.25 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 15.6 Open pose
168 60.222972011750436 -0.967539 -22.0034 7 20 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
176 60.29103948963416 -0.946031 -21.329 5 20 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
172 61.028793135629755 -0.88877 -19.8038 4 19 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 4 protein clashes Open pose
T13 — T13 12 poses · report dockmulti_91311c650f2e_T13
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
203 3.8143501460276124 -0.925128 -21.7189 9 14 13 0.68 0.56 0.57 0.57 - no geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 14.9 Open pose
211 4.351155508037664 -0.870862 -21.1258 5 15 14 0.74 0.56 0.57 0.57 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 15.5 Open pose
206 5.623397304387711 -0.783104 -19.1367 10 14 13 0.68 0.56 0.57 0.57 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 17.0 Open pose
207 7.111225182702581 -0.831112 -17.0935 10 15 14 0.74 0.67 0.71 0.71 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 22.2 Open pose
210 8.116809004005383 -0.816898 -18.6843 6 12 12 0.63 0.44 0.43 0.43 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 17.7 Open pose
208 8.175251752610752 -0.862282 -21.5723 8 17 14 0.74 0.33 0.29 0.43 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 16.9 Open pose
202 8.289028205894592 -1.10025 -25.1435 7 16 13 0.68 0.33 0.43 0.57 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 16.9 Open pose
209 10.327422349886822 -1.00996 -24.8844 9 17 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; moderate strain Δ 17.3 Open pose
201 10.806611945031236 -1.12259 -25.857 6 18 13 0.68 0.33 0.29 0.43 - yes excluded; geometry warning; 8 clashes; 5 protein clashes; high strain Δ 24.5 Open pose
205 59.65584187736786 -0.894925 -20.2023 7 18 13 0.68 0.44 0.43 0.57 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
204 61.06060687838571 -1.04929 -25.2941 8 18 15 0.79 0.33 0.43 0.57 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
212 61.373957862957624 -1.07174 -25.3942 9 18 15 0.79 0.44 0.43 0.71 - yes excluded; geometry warning; 8 clashes; 4 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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⚗ AI Structural Analysis

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