Compound detail

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nnc(CCc3ccc(O)c(O)c3)o1)O2

Formula: C23H26N2O5 | MW: 410.47000000000014

LogP: 4.137260000000004 | TPSA: 108.84000000000002

HBA/HBD: 7/3 | RotB: 4

InChIKey: KUKJKLFOAHXGIP-QHCPKHFHSA-N

Recognized patterns

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

Highlighted: 1 pattern Catechol Clear highlight

Bio motif

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

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Oxadiazole 1,3,4-Oxadiazole Chromane Chromene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.881496	-
DOCK_BASE_INTER_RANK	-0.852226	-
DOCK_BASE_INTER_RANK	-1.155570	-
DOCK_BASE_INTER_RANK	-0.815055	-
DOCK_BASE_INTER_RANK	-1.012270	-
DOCK_BASE_INTER_RANK	-0.805050	-
DOCK_BASE_INTER_RANK	-0.850379	-
DOCK_BASE_INTER_RANK	-0.971128	-
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	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	0.817155	-
DOCK_FINAL_RANK	3.509170	-
DOCK_FINAL_RANK	3.980686	-
DOCK_FINAL_RANK	1.252625	-
DOCK_FINAL_RANK	2.393610	-
DOCK_FINAL_RANK	3.609791	-
DOCK_FINAL_RANK	3.895433	-
DOCK_FINAL_RANK	2.672815	-
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_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:ALA15	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP88	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY195	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY235	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY39	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:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU95	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE238	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR278	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET75	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR46	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_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	0.610920	-
DOCK_MAX_CLASH_OVERLAP	0.610976	-
DOCK_MAX_CLASH_OVERLAP	0.610949	-
DOCK_MAX_CLASH_OVERLAP	0.610980	-
DOCK_MAX_CLASH_OVERLAP	0.610981	-
DOCK_MAX_CLASH_OVERLAP	0.610919	-
DOCK_MAX_CLASH_OVERLAP	0.610931	-
DOCK_MAX_CLASH_OVERLAP	0.610983	-
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	0.799393	-
DOCK_PRE_RANK	3.490885	-
DOCK_PRE_RANK	3.964802	-
DOCK_PRE_RANK	1.237595	-
DOCK_PRE_RANK	2.369610	-
DOCK_PRE_RANK	3.586133	-
DOCK_PRE_RANK	3.875036	-
DOCK_PRE_RANK	2.654867	-
DOCK_PRIMARY_POSE_ID	327	-
DOCK_PRIMARY_POSE_ID	5646	-
DOCK_PRIMARY_POSE_ID	6300	-
DOCK_PRIMARY_POSE_ID	7026	-
DOCK_PRIMARY_POSE_ID	8320	-
DOCK_PRIMARY_POSE_ID	9104	-
DOCK_PRIMARY_POSE_ID	11137	-
DOCK_PRIMARY_POSE_ID	13832	-
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_t11	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG154;A:ARG277;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ALA363;A:ARG228;A:CYS375;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCc2nnc(C3CCc4ccccc4O3)o2)cc1	-
DOCK_SCORE	-24.943700	-
DOCK_SCORE	-22.326000	-
DOCK_SCORE	-33.840900	-
DOCK_SCORE	-21.989900	-
DOCK_SCORE	-27.927400	-
DOCK_SCORE	-19.742800	-
DOCK_SCORE	-23.599400	-
DOCK_SCORE	-26.730000	-
DOCK_SCORE_INTER	-26.444900	-
DOCK_SCORE_INTER	-25.566800	-
DOCK_SCORE_INTER	-34.667200	-
DOCK_SCORE_INTER	-24.451700	-
DOCK_SCORE_INTER	-30.368000	-
DOCK_SCORE_INTER	-24.151500	-
DOCK_SCORE_INTER	-25.511400	-
DOCK_SCORE_INTER	-29.133900	-
DOCK_SCORE_INTER_KCAL	-6.316259	-
DOCK_SCORE_INTER_KCAL	-6.106528	-
DOCK_SCORE_INTER_KCAL	-8.280122	-
DOCK_SCORE_INTER_KCAL	-5.840191	-
DOCK_SCORE_INTER_KCAL	-7.253275	-
DOCK_SCORE_INTER_KCAL	-5.768489	-
DOCK_SCORE_INTER_KCAL	-6.093296	-
DOCK_SCORE_INTER_KCAL	-6.958515	-
DOCK_SCORE_INTER_NORM	-0.881496	-
DOCK_SCORE_INTER_NORM	-0.852226	-
DOCK_SCORE_INTER_NORM	-1.155570	-
DOCK_SCORE_INTER_NORM	-0.815055	-
DOCK_SCORE_INTER_NORM	-1.012270	-
DOCK_SCORE_INTER_NORM	-0.805050	-
DOCK_SCORE_INTER_NORM	-0.850379	-
DOCK_SCORE_INTER_NORM	-0.971128	-
DOCK_SCORE_INTRA	1.501130	-
DOCK_SCORE_INTRA	3.240830	-
DOCK_SCORE_INTRA	0.826256	-
DOCK_SCORE_INTRA	2.461770	-
DOCK_SCORE_INTRA	2.440560	-
DOCK_SCORE_INTRA	4.408680	-
DOCK_SCORE_INTRA	1.911960	-
DOCK_SCORE_INTRA	2.403840	-
DOCK_SCORE_INTRA_KCAL	0.358539	-
DOCK_SCORE_INTRA_KCAL	0.774059	-
DOCK_SCORE_INTRA_KCAL	0.197348	-
DOCK_SCORE_INTRA_KCAL	0.587984	-
DOCK_SCORE_INTRA_KCAL	0.582918	-
DOCK_SCORE_INTRA_KCAL	1.052996	-
DOCK_SCORE_INTRA_KCAL	0.456664	-
DOCK_SCORE_INTRA_KCAL	0.574148	-
DOCK_SCORE_INTRA_NORM	0.050038	-
DOCK_SCORE_INTRA_NORM	0.108028	-
DOCK_SCORE_INTRA_NORM	0.027542	-
DOCK_SCORE_INTRA_NORM	0.082059	-
DOCK_SCORE_INTRA_NORM	0.081352	-
DOCK_SCORE_INTRA_NORM	0.146956	-
DOCK_SCORE_INTRA_NORM	0.063732	-
DOCK_SCORE_INTRA_NORM	0.080128	-
DOCK_SCORE_KCAL	-5.957703	-
DOCK_SCORE_KCAL	-5.332476	-
DOCK_SCORE_KCAL	-8.082764	-
DOCK_SCORE_KCAL	-5.252200	-
DOCK_SCORE_KCAL	-6.670348	-
DOCK_SCORE_KCAL	-4.715489	-
DOCK_SCORE_KCAL	-5.636622	-
DOCK_SCORE_KCAL	-6.384354	-
DOCK_SCORE_NORM	-0.831458	-
DOCK_SCORE_NORM	-0.744199	-
DOCK_SCORE_NORM	-1.128030	-
DOCK_SCORE_NORM	-0.732996	-
DOCK_SCORE_NORM	-0.930914	-
DOCK_SCORE_NORM	-0.658094	-
DOCK_SCORE_NORM	-0.786647	-
DOCK_SCORE_NORM	-0.891000	-
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_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_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_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	T11_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	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_FORMULA	C23H26N2O5	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
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	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_LOGP	4.137260	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_MW	410.470000	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_NAME	MK155	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_SOURCE_TPSA	108.840000	-
DOCK_STRAIN_DELTA	13.857680	-
DOCK_STRAIN_DELTA	14.362697	-
DOCK_STRAIN_DELTA	11.941785	-
DOCK_STRAIN_DELTA	11.008659	-
DOCK_STRAIN_DELTA	19.257965	-
DOCK_STRAIN_DELTA	18.991535	-
DOCK_STRAIN_DELTA	16.292088	-
DOCK_STRAIN_DELTA	14.038704	-
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	T01	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T21	-
EXACT_MASS	410.1841719319999	Da
FORMULA	C23H26N2O5	-
HBA	7	-
HBD	3	-
LOGP	4.137260000000004	-
MOL_WEIGHT	410.47000000000014	g/mol
QED_SCORE	0.5547677678263254	-
ROTATABLE_BONDS	4	-
TPSA	108.84000000000002	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
T21	T21	selection_import_t21	1	2.6728153685243323	-26.73	-	-	-	Best pose

T21 — T21 1 poses · report selection_import_t21

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
274	2.6728153685243323	-0.971128	-26.73	9	17	-	-	-	-	-	-	no	geometry warning; 12 clashes; 1 protein clash	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

MK155

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