Compound detail

SMILES: COc1ccc(-c2cc3cc(/C=C/C(=O)c4ccc(O)cc4O)ccc3o2)cc1

Formula: C24H18O5 | MW: 386.4030000000001

LogP: 5.415700000000004 | TPSA: 79.9

HBA/HBD: 5/2 | RotB: 5

InChIKey: BQTGXRFJONEVLT-WTDSWWLTSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×2 Aryl ether Enone Ether Alkene

Ring system

Benzene ×3 Furan Benzofuran

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.798165	-
DOCK_BASE_INTER_RANK	-0.822248	-
DOCK_BASE_INTER_RANK	-1.216420	-
DOCK_BASE_INTER_RANK	-0.711274	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	3.147743	-
DOCK_FINAL_RANK	1.988096	-
DOCK_FINAL_RANK	3.304872	-
DOCK_FINAL_RANK	2.548705	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA212	1	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA43	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG342	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASN245	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU343	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY15	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY246	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE284	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL42	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_INTRA_OUTLIER_SIDE	raw_high	-
DOCK_MAX_CLASH_OVERLAP	0.627232	-
DOCK_MAX_CLASH_OVERLAP	0.627224	-
DOCK_MAX_CLASH_OVERLAP	0.627765	-
DOCK_MAX_CLASH_OVERLAP	0.627205	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.528652	-
DOCK_PRE_RANK	3.129926	-
DOCK_PRE_RANK	1.959731	-
DOCK_PRE_RANK	3.268670	-
DOCK_PRIMARY_POSE_ID	9148	-
DOCK_PRIMARY_POSE_ID	11878	-
DOCK_PRIMARY_POSE_ID	5064	-
DOCK_PRIMARY_POSE_ID	10585	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_RESIDUE_CONTACTS	A:ALA212;A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ALA43;A:ARG22;A:ARG342;A:ASP385;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285;A:VAL42	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY15;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:ASN91;A:GLY246;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCORE	-9.706270	-
DOCK_SCORE	-16.549300	-
DOCK_SCORE	-31.530200	-
DOCK_SCORE	-21.069800	-
DOCK_SCORE_INTER	-23.146800	-
DOCK_SCORE_INTER	-35.276100	-
DOCK_SCORE_INTER	-20.627000	-
DOCK_SCORE_INTER	-23.845200	-
DOCK_SCORE_INTER_KCAL	-4.926676	-
DOCK_SCORE_INTER_KCAL	-5.528521	-
DOCK_SCORE_INTER_KCAL	-5.695331	-
DOCK_SCORE_INTER_KCAL	-8.425555	-
DOCK_SCORE_INTER_NORM	-0.822248	-
DOCK_SCORE_INTER_NORM	-0.711274	-
DOCK_SCORE_INTER_NORM	-1.216420	-
DOCK_SCORE_INTER_NORM	-0.798165	-
DOCK_SCORE_INTRA	14.138900	-
DOCK_SCORE_INTRA	4.077660	-
DOCK_SCORE_INTRA	2.076970	-
DOCK_SCORE_INTRA	3.646450	-
DOCK_SCORE_INTRA_KCAL	0.870940	-
DOCK_SCORE_INTRA_KCAL	3.377020	-
DOCK_SCORE_INTRA_KCAL	0.496076	-
DOCK_SCORE_INTRA_KCAL	0.973933	-
DOCK_SCORE_INTRA_NORM	0.125740	-
DOCK_SCORE_INTRA_NORM	0.487549	-
DOCK_SCORE_INTRA_NORM	0.140609	-
DOCK_SCORE_INTRA_NORM	0.071620	-
DOCK_SCORE_KCAL	-2.318304	-
DOCK_SCORE_KCAL	-3.952734	-
DOCK_SCORE_KCAL	-5.032437	-
DOCK_SCORE_KCAL	-7.530862	-
DOCK_SCORE_NORM	-0.726545	-
DOCK_SCORE_NORM	-0.334699	-
DOCK_SCORE_NORM	-1.087250	-
DOCK_SCORE_NORM	-0.570665	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.099489	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.003431	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C24H18O5	-
DOCK_SOURCE_FORMULA	C24H18O5	-
DOCK_SOURCE_FORMULA	C24H18O5	-
DOCK_SOURCE_FORMULA	C24H18O5	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	5.415700	-
DOCK_SOURCE_LOGP	5.415700	-
DOCK_SOURCE_LOGP	5.415700	-
DOCK_SOURCE_LOGP	5.415700	-
DOCK_SOURCE_MW	386.403000	-
DOCK_SOURCE_MW	386.403000	-
DOCK_SOURCE_MW	386.403000	-
DOCK_SOURCE_MW	386.403000	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_39	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_39	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_39	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_39	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	79.900000	-
DOCK_SOURCE_TPSA	79.900000	-
DOCK_SOURCE_TPSA	79.900000	-
DOCK_SOURCE_TPSA	79.900000	-
DOCK_STRAIN_DELTA	15.988787	-
DOCK_STRAIN_DELTA	22.444174	-
DOCK_STRAIN_DELTA	27.413641	-
DOCK_STRAIN_DELTA	13.910886	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T16	-
DOCK_TARGET	T18	-
DOCK_TARGET	T14	-
DOCK_TARGET	T08	-
EXACT_MASS	386.115423676	Da
FORMULA	C24H18O5	-
HBA	5	-
HBD	2	-
LOGP	5.415700000000004	-
MOL_WEIGHT	386.4030000000001	g/mol
QED_SCORE	0.3537924393567518	-
ROTATABLE_BONDS	5	-
TPSA	79.9	A^2

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

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T08	T08	selection_import_t08	1 native pose available	1.9880960137870662	-31.5302	10	0.53	-	Best pose
T16	T16	selection_import_t16	1 native pose available	2.548705262181661	-21.0698	6	0.50	-	Best pose
T18	T18	selection_import_t18	1 native pose available	3.147742695757834	-16.5493	7	0.54	-	Best pose
T14	T14	selection_import_t14	1 native pose available	3.304872371779209	-9.70627	8	0.53	-	Best pose

T08 — T08 1 poses · report selection_import_t08

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
323	1.9880960137870662	-1.21642	-31.5302	6	15	10	0.53	0.17	0.20	0.20	-	no	geometry warning; 12 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 22.4	Open pose

T16 — T16 1 poses · report selection_import_t16

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
420	2.548705262181661	-0.798165	-21.0698	6	13	6	0.50	-	-	-	-	no	geometry warning; 13 clashes; 1 protein clash	Open pose

T18 — T18 1 poses · report selection_import_t18

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
357	3.147742695757834	-0.711274	-16.5493	5	14	7	0.54	-	-	-	-	no	geometry warning; 12 clashes; 1 protein clash	Open pose

T14 — T14 1 poses · report selection_import_t14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
340	3.304872371779209	-0.822248	-9.70627	7	17	8	0.53	0.00	0.20	0.20	-	no	geometry warning; 11 clashes; 1 protein clash; high raw intra; moderate strain Δ 27.4	Open pose

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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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Edit compound

GemmaOHDUnisi_39

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer