Compound detail

SMILES: Cn1c(-c2ccc(O)cc2)cc2cc(/C=C/C(=O)c3ccc(O)cc3O)ccc21

Formula: C24H19NO4 | MW: 385.4190000000001

LogP: 4.858200000000004 | TPSA: 82.69

HBA/HBD: 4/3 | RotB: 4

InChIKey: VNAJCFUZHKPENX-QDEBKDIKSA-N

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

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

Functional group

Carbonyl Ketone Phenol ×3 Enone Alkene

Ring system

Benzene ×3

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.057440	-
DOCK_BASE_INTER_RANK	-1.280640	-
DOCK_BASE_INTER_RANK	-0.928736	-
DOCK_BASE_INTER_RANK	-0.895256	-
DOCK_BASE_INTER_RANK	-0.869189	-
DOCK_BASE_INTER_RANK	-0.778291	-
DOCK_BASE_INTER_RANK	-0.777914	-
DOCK_BASE_INTER_RANK	-1.084890	-
DOCK_BASE_INTER_RANK	-0.693471	-
DOCK_BASE_INTER_RANK	-1.017010	-
DOCK_BASE_INTER_RANK	-1.060730	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	1.869078	-
DOCK_FINAL_RANK	0.741452	-
DOCK_FINAL_RANK	0.709710	-
DOCK_FINAL_RANK	1.001332	-
DOCK_FINAL_RANK	3.127193	-
DOCK_FINAL_RANK	1.656245	-
DOCK_FINAL_RANK	2.404140	-
DOCK_FINAL_RANK	3.228938	-
DOCK_FINAL_RANK	3.178043	-
DOCK_FINAL_RANK	1.311621	-
DOCK_FINAL_RANK	4.121023	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG472	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP160	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLU82	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY195	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS128	1	-
DOCK_IFP::A:LYS13	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET393	1	-
DOCK_IFP::A:MET471	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER157	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER37	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER76	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR473	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP81	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR455	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA41	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ARG97	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLU42	1	-
DOCK_IFP::B:GLU43	1	-
DOCK_IFP::B:GLU82	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS95	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:PRO93	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER76	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:TRP81	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASN179	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL362	1	-
DOCK_IFP::C:VAL55	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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.617692	-
DOCK_MAX_CLASH_OVERLAP	0.620078	-
DOCK_MAX_CLASH_OVERLAP	0.617635	-
DOCK_MAX_CLASH_OVERLAP	0.617641	-
DOCK_MAX_CLASH_OVERLAP	0.617182	-
DOCK_MAX_CLASH_OVERLAP	0.716956	-
DOCK_MAX_CLASH_OVERLAP	0.620081	-
DOCK_MAX_CLASH_OVERLAP	0.617644	-
DOCK_MAX_CLASH_OVERLAP	0.617615	-
DOCK_MAX_CLASH_OVERLAP	0.617672	-
DOCK_MAX_CLASH_OVERLAP	0.636627	-
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_POSE_COUNT	1	-
DOCK_PRE_RANK	1.838107	-
DOCK_PRE_RANK	0.722553	-
DOCK_PRE_RANK	0.694414	-
DOCK_PRE_RANK	0.985209	-
DOCK_PRE_RANK	3.109304	-
DOCK_PRE_RANK	1.635380	-
DOCK_PRE_RANK	2.384274	-
DOCK_PRE_RANK	3.199230	-
DOCK_PRE_RANK	3.163458	-
DOCK_PRE_RANK	1.299017	-
DOCK_PRE_RANK	4.093395	-
DOCK_PRIMARY_POSE_ID	4376	-
DOCK_PRIMARY_POSE_ID	5062	-
DOCK_PRIMARY_POSE_ID	5766	-
DOCK_PRIMARY_POSE_ID	9943	-
DOCK_PRIMARY_POSE_ID	10584	-
DOCK_PRIMARY_POSE_ID	11229	-
DOCK_PRIMARY_POSE_ID	11876	-
DOCK_PRIMARY_POSE_ID	12496	-
DOCK_PRIMARY_POSE_ID	13238	-
DOCK_PRIMARY_POSE_ID	13904	-
DOCK_PRIMARY_POSE_ID	14575	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER37;A:TRP221;A:TYR174;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:VAL87	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER76;A:TRP81;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG287;A:CYS375;A:GLY195;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE378;A:LEU332;A:MET333;A:PHE198;A:PHE230;A:SER200;A:THR374	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASN179;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL362;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ARG472;A:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR397;A:THR473;A:TYR455	-
DOCK_RESIDUE_CONTACTS	A:ARG141;A:ASN103;A:HIS102;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLU42;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA70;A:ASN126;A:ASP129;A:ASP160;A:ASP68;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS128;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(C=Cc1ccc2[nH]c(-c3ccccc3)cc2c1)c1ccccc1	-
DOCK_SCORE	-21.243900	-
DOCK_SCORE	-37.155900	-
DOCK_SCORE	-24.489900	-
DOCK_SCORE	-16.926100	-
DOCK_SCORE	-23.986700	-
DOCK_SCORE	-20.411800	-
DOCK_SCORE	-17.359000	-
DOCK_SCORE	-29.578500	-
DOCK_SCORE	-19.633300	-
DOCK_SCORE	-27.346900	-
DOCK_SCORE	-26.580500	-
DOCK_SCORE_INTER	-30.665700	-
DOCK_SCORE_INTER	-37.138600	-
DOCK_SCORE_INTER	-26.933300	-
DOCK_SCORE_INTER	-25.962400	-
DOCK_SCORE_INTER	-25.206500	-
DOCK_SCORE_INTER	-22.570400	-
DOCK_SCORE_INTER	-22.559500	-
DOCK_SCORE_INTER	-31.461800	-
DOCK_SCORE_INTER	-20.110700	-
DOCK_SCORE_INTER	-29.493300	-
DOCK_SCORE_INTER	-30.761100	-
DOCK_SCORE_INTER_KCAL	-7.324380	-
DOCK_SCORE_INTER_KCAL	-8.870406	-
DOCK_SCORE_INTER_KCAL	-6.432911	-
DOCK_SCORE_INTER_KCAL	-6.201015	-
DOCK_SCORE_INTER_KCAL	-6.020472	-
DOCK_SCORE_INTER_KCAL	-5.390850	-
DOCK_SCORE_INTER_KCAL	-5.388246	-
DOCK_SCORE_INTER_KCAL	-7.514525	-
DOCK_SCORE_INTER_KCAL	-4.803360	-
DOCK_SCORE_INTER_KCAL	-7.044357	-
DOCK_SCORE_INTER_KCAL	-7.347166	-
DOCK_SCORE_INTER_NORM	-1.057440	-
DOCK_SCORE_INTER_NORM	-1.280640	-
DOCK_SCORE_INTER_NORM	-0.928736	-
DOCK_SCORE_INTER_NORM	-0.895256	-
DOCK_SCORE_INTER_NORM	-0.869189	-
DOCK_SCORE_INTER_NORM	-0.778291	-
DOCK_SCORE_INTER_NORM	-0.777914	-
DOCK_SCORE_INTER_NORM	-1.084890	-
DOCK_SCORE_INTER_NORM	-0.693471	-
DOCK_SCORE_INTER_NORM	-1.017010	-
DOCK_SCORE_INTER_NORM	-1.060730	-
DOCK_SCORE_INTRA	9.421830	-
DOCK_SCORE_INTRA	-0.162477	-
DOCK_SCORE_INTRA	2.443440	-
DOCK_SCORE_INTRA	9.036360	-
DOCK_SCORE_INTRA	1.219820	-
DOCK_SCORE_INTRA	2.158610	-
DOCK_SCORE_INTRA	5.200520	-
DOCK_SCORE_INTRA	1.883290	-
DOCK_SCORE_INTRA	0.477340	-
DOCK_SCORE_INTRA	2.145520	-
DOCK_SCORE_INTRA	4.180530	-
DOCK_SCORE_INTRA_KCAL	2.250366	-
DOCK_SCORE_INTRA_KCAL	-0.038807	-
DOCK_SCORE_INTRA_KCAL	0.583606	-
DOCK_SCORE_INTRA_KCAL	2.158298	-
DOCK_SCORE_INTRA_KCAL	0.291349	-
DOCK_SCORE_INTRA_KCAL	0.515575	-
DOCK_SCORE_INTRA_KCAL	1.242123	-
DOCK_SCORE_INTRA_KCAL	0.449816	-
DOCK_SCORE_INTRA_KCAL	0.114011	-
DOCK_SCORE_INTRA_KCAL	0.512449	-
DOCK_SCORE_INTRA_KCAL	0.998503	-
DOCK_SCORE_INTRA_NORM	0.324891	-
DOCK_SCORE_INTRA_NORM	-0.005603	-
DOCK_SCORE_INTRA_NORM	0.084256	-
DOCK_SCORE_INTRA_NORM	0.311599	-
DOCK_SCORE_INTRA_NORM	0.042063	-
DOCK_SCORE_INTRA_NORM	0.074435	-
DOCK_SCORE_INTRA_NORM	0.179328	-
DOCK_SCORE_INTRA_NORM	0.064941	-
DOCK_SCORE_INTRA_NORM	0.016460	-
DOCK_SCORE_INTRA_NORM	0.073983	-
DOCK_SCORE_INTRA_NORM	0.144156	-
DOCK_SCORE_KCAL	-5.074021	-
DOCK_SCORE_KCAL	-8.874538	-
DOCK_SCORE_KCAL	-5.849315	-
DOCK_SCORE_KCAL	-4.042731	-
DOCK_SCORE_KCAL	-5.729127	-
DOCK_SCORE_KCAL	-4.875277	-
DOCK_SCORE_KCAL	-4.146128	-
DOCK_SCORE_KCAL	-7.064706	-
DOCK_SCORE_KCAL	-4.689335	-
DOCK_SCORE_KCAL	-6.531698	-
DOCK_SCORE_KCAL	-6.348646	-
DOCK_SCORE_NORM	-0.732547	-
DOCK_SCORE_NORM	-1.281240	-
DOCK_SCORE_NORM	-0.844479	-
DOCK_SCORE_NORM	-0.583657	-
DOCK_SCORE_NORM	-0.827126	-
DOCK_SCORE_NORM	-0.703856	-
DOCK_SCORE_NORM	-0.598586	-
DOCK_SCORE_NORM	-1.019950	-
DOCK_SCORE_NORM	-0.677011	-
DOCK_SCORE_NORM	-0.942996	-
DOCK_SCORE_NORM	-0.916570	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.145166	-
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	0.000873	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.005006	-
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	0.000030	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_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	T19_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_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
DOCK_SOURCE_FORMULA	C24H19NO4	-
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_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_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
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_HEAVY_ATOMS	29.000000	-
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_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_LOGP	4.858200	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_MW	385.419000	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
DOCK_SOURCE_NAME	GemmaOHDUnisi_36	-
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_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_SOURCE_TPSA	82.690000	-
DOCK_STRAIN_DELTA	24.186767	-
DOCK_STRAIN_DELTA	14.940294	-
DOCK_STRAIN_DELTA	11.303508	-
DOCK_STRAIN_DELTA	12.194959	-
DOCK_STRAIN_DELTA	13.981058	-
DOCK_STRAIN_DELTA	16.698312	-
DOCK_STRAIN_DELTA	15.821715	-
DOCK_STRAIN_DELTA	23.354424	-
DOCK_STRAIN_DELTA	10.506502	-
DOCK_STRAIN_DELTA	8.095666	-
DOCK_STRAIN_DELTA	21.931506	-
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_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	385.131408088	Da
FORMULA	C24H19NO4	-
HBA	4	-
HBD	3	-
LOGP	4.858200000000004	-
MOL_WEIGHT	385.4190000000001	g/mol
QED_SCORE	0.3461064994270827	-
ROTATABLE_BONDS	4	-
TPSA	82.69	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
T19	T19	selection_import_t19	1	3.228938024541079	-29.5785	-	-	-	Best pose

T19 — T19 1 poses · report selection_import_t19

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
295	3.228938024541079	-1.08489	-29.5785	6	21	-	-	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 23.4	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_36

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