Compound detail

SMILES: CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O

Formula: C20H20O5 | MW: 340.37500000000006

LogP: 3.913800000000002 | TPSA: 97.99000000000001

HBA/HBD: 5/4 | RotB: 5

InChIKey: FUSADYLVRMROPL-UXBLZVDNSA-N

Recognized patterns

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

Bio motif

Michael acceptor Resorcinol ×3 Chalcone H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Michael acceptor (extended)

Functional group

Carbonyl Ketone Phenol ×4 Enone Alkene ×2

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.019380	-
DOCK_BASE_INTER_RANK	-1.031600	-
DOCK_BASE_INTER_RANK	-1.018460	-
DOCK_BASE_INTER_RANK	-1.156200	-
DOCK_BASE_INTER_RANK	-1.022000	-
DOCK_BASE_INTER_RANK	-0.939392	-
DOCK_BASE_INTER_RANK	-0.970433	-
DOCK_BASE_INTER_RANK	-0.860099	-
DOCK_BASE_INTER_RANK	-0.753896	-
DOCK_BASE_INTER_RANK	-1.107980	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	3.720946	-
DOCK_FINAL_RANK	4.141309	-
DOCK_FINAL_RANK	2.600108	-
DOCK_FINAL_RANK	3.034928	-
DOCK_FINAL_RANK	3.520689	-
DOCK_FINAL_RANK	2.602274	-
DOCK_FINAL_RANK	2.137366	-
DOCK_FINAL_RANK	0.830509	-
DOCK_FINAL_RANK	4.326744	-
DOCK_FINAL_RANK	3.222270	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA334	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG472	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS57	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:FAD501	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY15	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU136	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE367	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO336	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR473	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR455	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::B:VAL88	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_IMPORT_SCOPE	best_by_name	-
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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.612226	-
DOCK_MAX_CLASH_OVERLAP	0.667253	-
DOCK_MAX_CLASH_OVERLAP	0.611788	-
DOCK_MAX_CLASH_OVERLAP	0.636171	-
DOCK_MAX_CLASH_OVERLAP	0.611912	-
DOCK_MAX_CLASH_OVERLAP	0.611853	-
DOCK_MAX_CLASH_OVERLAP	0.611887	-
DOCK_MAX_CLASH_OVERLAP	0.611966	-
DOCK_MAX_CLASH_OVERLAP	0.611864	-
DOCK_MAX_CLASH_OVERLAP	0.618335	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.702578	-
DOCK_PRE_RANK	4.105345	-
DOCK_PRE_RANK	2.568459	-
DOCK_PRE_RANK	2.981663	-
DOCK_PRE_RANK	3.481021	-
DOCK_PRE_RANK	2.584212	-
DOCK_PRE_RANK	2.121221	-
DOCK_PRE_RANK	0.805610	-
DOCK_PRE_RANK	4.290096	-
DOCK_PRE_RANK	3.189739	-
DOCK_PRIMARY_POSE_ID	90	-
DOCK_PRIMARY_POSE_ID	5482	-
DOCK_PRIMARY_POSE_ID	6125	-
DOCK_PRIMARY_POSE_ID	7506	-
DOCK_PRIMARY_POSE_ID	8887	-
DOCK_PRIMARY_POSE_ID	9551	-
DOCK_PRIMARY_POSE_ID	10917	-
DOCK_PRIMARY_POSE_ID	11587	-
DOCK_PRIMARY_POSE_ID	12956	-
DOCK_PRIMARY_POSE_ID	13601	-
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_RANKING_MODE	inter_strain_penalized	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLN36;A:GLU31;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU136;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ALA365;A:ARG331;A:ARG361;A:CYS375;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL366	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:CYS57;A:FAD501;A:GLU18;A:GLY13;A:GLY15;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:PHE367;A:PRO336;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	A:ARG472;A:GLU467;A:LYS410;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473;A:TYR455	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)c1ccccc1	-
DOCK_SCORE	-22.311400	-
DOCK_SCORE	-21.462100	-
DOCK_SCORE	-24.525800	-
DOCK_SCORE	-26.133600	-
DOCK_SCORE	-18.886700	-
DOCK_SCORE	-18.702500	-
DOCK_SCORE	-20.768300	-
DOCK_SCORE	-15.002000	-
DOCK_SCORE	-17.642600	-
DOCK_SCORE	-20.288900	-
DOCK_SCORE_INTER	-25.484400	-
DOCK_SCORE_INTER	-25.790000	-
DOCK_SCORE_INTER	-25.461500	-
DOCK_SCORE_INTER	-28.904900	-
DOCK_SCORE_INTER	-25.550100	-
DOCK_SCORE_INTER	-23.484800	-
DOCK_SCORE_INTER	-24.260800	-
DOCK_SCORE_INTER	-21.502500	-
DOCK_SCORE_INTER	-18.847400	-
DOCK_SCORE_INTER	-27.699400	-
DOCK_SCORE_INTER_KCAL	-6.086847	-
DOCK_SCORE_INTER_KCAL	-6.159838	-
DOCK_SCORE_INTER_KCAL	-6.081377	-
DOCK_SCORE_INTER_KCAL	-6.903820	-
DOCK_SCORE_INTER_KCAL	-6.102539	-
DOCK_SCORE_INTER_KCAL	-5.609251	-
DOCK_SCORE_INTER_KCAL	-5.794595	-
DOCK_SCORE_INTER_KCAL	-5.135786	-
DOCK_SCORE_INTER_KCAL	-4.501626	-
DOCK_SCORE_INTER_KCAL	-6.615891	-
DOCK_SCORE_INTER_NORM	-1.019380	-
DOCK_SCORE_INTER_NORM	-1.031600	-
DOCK_SCORE_INTER_NORM	-1.018460	-
DOCK_SCORE_INTER_NORM	-1.156200	-
DOCK_SCORE_INTER_NORM	-1.022000	-
DOCK_SCORE_INTER_NORM	-0.939392	-
DOCK_SCORE_INTER_NORM	-0.970433	-
DOCK_SCORE_INTER_NORM	-0.860099	-
DOCK_SCORE_INTER_NORM	-0.753896	-
DOCK_SCORE_INTER_NORM	-1.107980	-
DOCK_SCORE_INTRA	3.172980	-
DOCK_SCORE_INTRA	4.327920	-
DOCK_SCORE_INTRA	0.935635	-
DOCK_SCORE_INTRA	2.771270	-
DOCK_SCORE_INTRA	6.656110	-
DOCK_SCORE_INTRA	4.782290	-
DOCK_SCORE_INTRA	3.492560	-
DOCK_SCORE_INTRA	6.497710	-
DOCK_SCORE_INTRA	1.193820	-
DOCK_SCORE_INTRA	7.410540	-
DOCK_SCORE_INTRA_KCAL	0.757854	-
DOCK_SCORE_INTRA_KCAL	1.033706	-
DOCK_SCORE_INTRA_KCAL	0.223473	-
DOCK_SCORE_INTRA_KCAL	0.661907	-
DOCK_SCORE_INTRA_KCAL	1.589785	-
DOCK_SCORE_INTRA_KCAL	1.142231	-
DOCK_SCORE_INTRA_KCAL	0.834184	-
DOCK_SCORE_INTRA_KCAL	1.551952	-
DOCK_SCORE_INTRA_KCAL	0.285139	-
DOCK_SCORE_INTRA_KCAL	1.769978	-
DOCK_SCORE_INTRA_NORM	0.126919	-
DOCK_SCORE_INTRA_NORM	0.173117	-
DOCK_SCORE_INTRA_NORM	0.037425	-
DOCK_SCORE_INTRA_NORM	0.110851	-
DOCK_SCORE_INTRA_NORM	0.266244	-
DOCK_SCORE_INTRA_NORM	0.191292	-
DOCK_SCORE_INTRA_NORM	0.139702	-
DOCK_SCORE_INTRA_NORM	0.259908	-
DOCK_SCORE_INTRA_NORM	0.047753	-
DOCK_SCORE_INTRA_NORM	0.296422	-
DOCK_SCORE_KCAL	-5.328989	-
DOCK_SCORE_KCAL	-5.126137	-
DOCK_SCORE_KCAL	-5.857889	-
DOCK_SCORE_KCAL	-6.241906	-
DOCK_SCORE_KCAL	-4.511013	-
DOCK_SCORE_KCAL	-4.467017	-
DOCK_SCORE_KCAL	-4.960425	-
DOCK_SCORE_KCAL	-3.583168	-
DOCK_SCORE_KCAL	-4.213864	-
DOCK_SCORE_KCAL	-4.845923	-
DOCK_SCORE_NORM	-0.892457	-
DOCK_SCORE_NORM	-0.858484	-
DOCK_SCORE_NORM	-0.981033	-
DOCK_SCORE_NORM	-1.045350	-
DOCK_SCORE_NORM	-0.755468	-
DOCK_SCORE_NORM	-0.748100	-
DOCK_SCORE_NORM	-0.830731	-
DOCK_SCORE_NORM	-0.600080	-
DOCK_SCORE_NORM	-0.705703	-
DOCK_SCORE_NORM	-0.811554	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.007302	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.002763	-
DOCK_SCORE_RESTR	0.010986	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000292	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000111	-
DOCK_SCORE_RESTR_NORM	0.000439	-
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	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	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_SCORE_SYSTEM_NORM	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_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
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_SEVERE_CLASH_COUNT	0.000000	-
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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_FORMULA	C20H20O5	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_HEAVY_ATOMS	25.000000	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_LOGP	3.913800	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_MW	340.375000	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_NAME	OHD_TbNat_2	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_SOURCE_TPSA	97.990000	-
DOCK_STRAIN_DELTA	14.441731	-
DOCK_STRAIN_DELTA	27.273269	-
DOCK_STRAIN_DELTA	24.623314	-
DOCK_STRAIN_DELTA	36.350442	-
DOCK_STRAIN_DELTA	29.394640	-
DOCK_STRAIN_DELTA	14.148138	-
DOCK_STRAIN_DELTA	12.218588	-
DOCK_STRAIN_DELTA	19.946173	-
DOCK_STRAIN_DELTA	27.674304	-
DOCK_STRAIN_DELTA	25.183216	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
DOCK_TARGET	T15	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	340.13107374	Da
FORMULA	C20H20O5	-
HBA	5	-
HBD	4	-
LOGP	3.913800000000002	-
MOL_WEIGHT	340.37500000000006	g/mol
QED_SCORE	0.37569211805748276	-
ROTATABLE_BONDS	5	-
TPSA	97.99000000000001	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
T12	T12	selection_import_t12	1	3.0349276914671437	-26.1336	-	-	-	Best pose

T12 — T12 1 poses · report selection_import_t12

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
54	3.0349276914671437	-1.1562	-26.1336	11	17	-	-	-	-	-	-	no	geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.4	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

OHD_TbNat_2

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