Compound detail

SMILES: Cc1c(C)c2c(c(CCc3ccc(O)c(O)c3)c1O)CCC(C)(C)O2

Formula: C21H26O4 | MW: 342.4350000000001

LogP: 4.309040000000004 | TPSA: 69.92

HBA/HBD: 4/3 | RotB: 3

InChIKey: RVPOUHCKGADEJT-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.147520	-
DOCK_BASE_INTER_RANK	-1.466000	-
DOCK_BASE_INTER_RANK	-1.350240	-
DOCK_BASE_INTER_RANK	-1.066100	-
DOCK_BASE_INTER_RANK	-1.193770	-
DOCK_BASE_INTER_RANK	-1.121790	-
DOCK_BASE_INTER_RANK	-0.915922	-
DOCK_BASE_INTER_RANK	-1.022860	-
DOCK_BASE_INTER_RANK	-0.792808	-
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	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	2.223330	-
DOCK_FINAL_RANK	4.150411	-
DOCK_FINAL_RANK	3.668843	-
DOCK_FINAL_RANK	3.361397	-
DOCK_FINAL_RANK	2.762085	-
DOCK_FINAL_RANK	1.275341	-
DOCK_FINAL_RANK	4.185533	-
DOCK_FINAL_RANK	2.893495	-
DOCK_FINAL_RANK	3.273344	-
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_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:ALA111	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN112	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP165	1	-
DOCK_IFP::A:ASP165	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY157	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE238	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO113	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:THR132	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:TYR69	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_MAX_CLASH_OVERLAP	0.612188	-
DOCK_MAX_CLASH_OVERLAP	0.612141	-
DOCK_MAX_CLASH_OVERLAP	0.612121	-
DOCK_MAX_CLASH_OVERLAP	0.612160	-
DOCK_MAX_CLASH_OVERLAP	0.612215	-
DOCK_MAX_CLASH_OVERLAP	0.612228	-
DOCK_MAX_CLASH_OVERLAP	0.612154	-
DOCK_MAX_CLASH_OVERLAP	0.612178	-
DOCK_MAX_CLASH_OVERLAP	0.612129	-
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	2.207097	-
DOCK_PRE_RANK	4.132463	-
DOCK_PRE_RANK	3.650087	-
DOCK_PRE_RANK	3.347449	-
DOCK_PRE_RANK	2.737595	-
DOCK_PRE_RANK	1.260565	-
DOCK_PRE_RANK	4.169916	-
DOCK_PRE_RANK	2.876198	-
DOCK_PRE_RANK	3.253757	-
DOCK_PRIMARY_POSE_ID	1655	-
DOCK_PRIMARY_POSE_ID	4312	-
DOCK_PRIMARY_POSE_ID	4988	-
DOCK_PRIMARY_POSE_ID	6285	-
DOCK_PRIMARY_POSE_ID	7655	-
DOCK_PRIMARY_POSE_ID	8310	-
DOCK_PRIMARY_POSE_ID	9091	-
DOCK_PRIMARY_POSE_ID	9866	-
DOCK_PRIMARY_POSE_ID	13180	-
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_t03	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:ASP165;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:ASP165;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164	-
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:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:PRO275;A:SER200;A:THR132;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2cccc3c2CCCO3)cc1	-
DOCK_SCORE	-26.088500	-
DOCK_SCORE	-32.318100	-
DOCK_SCORE	-30.217400	-
DOCK_SCORE	-25.195600	-
DOCK_SCORE	-25.067800	-
DOCK_SCORE	-25.635100	-
DOCK_SCORE	-20.438300	-
DOCK_SCORE	-21.184100	-
DOCK_SCORE	-17.732000	-
DOCK_SCORE_INTER	-28.688000	-
DOCK_SCORE_INTER	-36.650000	-
DOCK_SCORE_INTER	-33.755900	-
DOCK_SCORE_INTER	-26.652500	-
DOCK_SCORE_INTER	-29.844200	-
DOCK_SCORE_INTER	-28.044700	-
DOCK_SCORE_INTER	-22.898100	-
DOCK_SCORE_INTER	-25.571500	-
DOCK_SCORE_INTER	-19.820200	-
DOCK_SCORE_INTER_KCAL	-6.852014	-
DOCK_SCORE_INTER_KCAL	-8.753706	-
DOCK_SCORE_INTER_KCAL	-8.062462	-
DOCK_SCORE_INTER_KCAL	-6.365843	-
DOCK_SCORE_INTER_KCAL	-7.128168	-
DOCK_SCORE_INTER_KCAL	-6.698364	-
DOCK_SCORE_INTER_KCAL	-5.469120	-
DOCK_SCORE_INTER_KCAL	-6.107650	-
DOCK_SCORE_INTER_KCAL	-4.733975	-
DOCK_SCORE_INTER_NORM	-1.147520	-
DOCK_SCORE_INTER_NORM	-1.466000	-
DOCK_SCORE_INTER_NORM	-1.350240	-
DOCK_SCORE_INTER_NORM	-1.066100	-
DOCK_SCORE_INTER_NORM	-1.193770	-
DOCK_SCORE_INTER_NORM	-1.121790	-
DOCK_SCORE_INTER_NORM	-0.915922	-
DOCK_SCORE_INTER_NORM	-1.022860	-
DOCK_SCORE_INTER_NORM	-0.792808	-
DOCK_SCORE_INTRA	2.599470	-
DOCK_SCORE_INTRA	4.331830	-
DOCK_SCORE_INTRA	3.538510	-
DOCK_SCORE_INTRA	1.456940	-
DOCK_SCORE_INTRA	4.776400	-
DOCK_SCORE_INTRA	2.409650	-
DOCK_SCORE_INTRA	2.459740	-
DOCK_SCORE_INTRA	4.387380	-
DOCK_SCORE_INTRA	2.088210	-
DOCK_SCORE_INTRA_KCAL	0.620873	-
DOCK_SCORE_INTRA_KCAL	1.034640	-
DOCK_SCORE_INTRA_KCAL	0.845159	-
DOCK_SCORE_INTRA_KCAL	0.347984	-
DOCK_SCORE_INTRA_KCAL	1.140824	-
DOCK_SCORE_INTRA_KCAL	0.575535	-
DOCK_SCORE_INTRA_KCAL	0.587499	-
DOCK_SCORE_INTRA_KCAL	1.047908	-
DOCK_SCORE_INTRA_KCAL	0.498761	-
DOCK_SCORE_INTRA_NORM	0.103979	-
DOCK_SCORE_INTRA_NORM	0.173273	-
DOCK_SCORE_INTRA_NORM	0.141540	-
DOCK_SCORE_INTRA_NORM	0.058278	-
DOCK_SCORE_INTRA_NORM	0.191056	-
DOCK_SCORE_INTRA_NORM	0.096386	-
DOCK_SCORE_INTRA_NORM	0.098390	-
DOCK_SCORE_INTRA_NORM	0.175495	-
DOCK_SCORE_INTRA_NORM	0.083529	-
DOCK_SCORE_KCAL	-6.231134	-
DOCK_SCORE_KCAL	-7.719049	-
DOCK_SCORE_KCAL	-7.217305	-
DOCK_SCORE_KCAL	-6.017868	-
DOCK_SCORE_KCAL	-5.987344	-
DOCK_SCORE_KCAL	-6.122841	-
DOCK_SCORE_KCAL	-4.881606	-
DOCK_SCORE_KCAL	-5.059738	-
DOCK_SCORE_KCAL	-4.235217	-
DOCK_SCORE_NORM	-1.043540	-
DOCK_SCORE_NORM	-1.292730	-
DOCK_SCORE_NORM	-1.208700	-
DOCK_SCORE_NORM	-1.007820	-
DOCK_SCORE_NORM	-1.002710	-
DOCK_SCORE_NORM	-1.025400	-
DOCK_SCORE_NORM	-0.817533	-
DOCK_SCORE_NORM	-0.847365	-
DOCK_SCORE_NORM	-0.709279	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
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	0.000000	-
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_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_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_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_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	T13_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	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_FORMULA	C21H26O4	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBA	4.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
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	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_LOGP	4.309040	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_MW	342.435000	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_NAME	MK29	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_SOURCE_TPSA	69.920000	-
DOCK_STRAIN_DELTA	12.311117	-
DOCK_STRAIN_DELTA	14.038971	-
DOCK_STRAIN_DELTA	14.807323	-
DOCK_STRAIN_DELTA	9.762223	-
DOCK_STRAIN_DELTA	19.634586	-
DOCK_STRAIN_DELTA	10.722565	-
DOCK_STRAIN_DELTA	11.654099	-
DOCK_STRAIN_DELTA	13.399675	-
DOCK_STRAIN_DELTA	15.570775	-
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_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T03	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T15	-
DOCK_TARGET	T20	-
EXACT_MASS	342.18310931199994	Da
FORMULA	C21H26O4	-
HBA	4	-
HBD	3	-
LOGP	4.309040000000004	-
MOL_WEIGHT	342.4350000000001	g/mol
QED_SCORE	0.7271102012561471	-
ROTATABLE_BONDS	3	-
TPSA	69.92	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
T20	T20	selection_import_t20	1	3.273343699463647	-17.732	-	-	-	Best pose

T20 — T20 1 poses · report selection_import_t20

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
301	3.273343699463647	-0.792808	-17.732	6	10	-	-	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose

Loading PharmaFP-250 analysis…

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…

Edit compound

MK29

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