Compound detail

SMILES: COc1ccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)cc1O

Formula: C18H18N4O2S | MW: 354.4350000000002

LogP: 3.7303000000000024 | TPSA: 79.63000000000001

HBA/HBD: 7/2 | RotB: 4

InChIKey: KAHZXGDQZBMQFN-NKVSQWTQSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Catechol ATP mimic pyrimidine H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Phenol Aryl ether Imine Ether

Ring system

Benzene Pyrimidine Thiophene

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.117020	-
DOCK_BASE_INTER_RANK	-0.939435	-
DOCK_BASE_INTER_RANK	-1.103170	-
DOCK_BASE_INTER_RANK	-0.942757	-
DOCK_BASE_INTER_RANK	-0.969677	-
DOCK_BASE_INTER_RANK	-1.287630	-
DOCK_BASE_INTER_RANK	-1.013070	-
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	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	3.941488	-
DOCK_FINAL_RANK	1.131205	-
DOCK_FINAL_RANK	4.186112	-
DOCK_FINAL_RANK	4.274921	-
DOCK_FINAL_RANK	2.138845	-
DOCK_FINAL_RANK	1.778036	-
DOCK_FINAL_RANK	2.050756	-
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_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:ALA209	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN208	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE226	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	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:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::D:ARG287	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_MAX_CLASH_OVERLAP	0.684682	-
DOCK_MAX_CLASH_OVERLAP	0.684381	-
DOCK_MAX_CLASH_OVERLAP	0.684678	-
DOCK_MAX_CLASH_OVERLAP	0.684476	-
DOCK_MAX_CLASH_OVERLAP	0.684684	-
DOCK_MAX_CLASH_OVERLAP	0.684559	-
DOCK_MAX_CLASH_OVERLAP	0.684475	-
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	3.908936	-
DOCK_PRE_RANK	1.111856	-
DOCK_PRE_RANK	4.145319	-
DOCK_PRE_RANK	4.257960	-
DOCK_PRE_RANK	2.116356	-
DOCK_PRE_RANK	1.755161	-
DOCK_PRE_RANK	2.015104	-
DOCK_PRIMARY_POSE_ID	3281	-
DOCK_PRIMARY_POSE_ID	3960	-
DOCK_PRIMARY_POSE_ID	9381	-
DOCK_PRIMARY_POSE_ID	10756	-
DOCK_PRIMARY_POSE_ID	11443	-
DOCK_PRIMARY_POSE_ID	12777	-
DOCK_PRIMARY_POSE_ID	14160	-
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_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:TYR166;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:MET333;A:PHE198;A:PHE230;A:TYR221	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCAFFOLD	C(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1	-
DOCK_SCORE	-30.045000	-
DOCK_SCORE	-19.261600	-
DOCK_SCORE	-24.959200	-
DOCK_SCORE	-23.302800	-
DOCK_SCORE	-24.137700	-
DOCK_SCORE	-30.539000	-
DOCK_SCORE	-21.961800	-
DOCK_SCORE_INTER	-27.925600	-
DOCK_SCORE_INTER	-23.485900	-
DOCK_SCORE_INTER	-27.579300	-
DOCK_SCORE_INTER	-23.568900	-
DOCK_SCORE_INTER	-24.241900	-
DOCK_SCORE_INTER	-32.190800	-
DOCK_SCORE_INTER	-25.326700	-
DOCK_SCORE_INTER_KCAL	-6.669918	-
DOCK_SCORE_INTER_KCAL	-5.609513	-
DOCK_SCORE_INTER_KCAL	-6.587205	-
DOCK_SCORE_INTER_KCAL	-5.629337	-
DOCK_SCORE_INTER_KCAL	-5.790081	-
DOCK_SCORE_INTER_KCAL	-7.688644	-
DOCK_SCORE_INTER_KCAL	-6.049181	-
DOCK_SCORE_INTER_NORM	-1.117020	-
DOCK_SCORE_INTER_NORM	-0.939435	-
DOCK_SCORE_INTER_NORM	-1.103170	-
DOCK_SCORE_INTER_NORM	-0.942757	-
DOCK_SCORE_INTER_NORM	-0.969677	-
DOCK_SCORE_INTER_NORM	-1.287630	-
DOCK_SCORE_INTER_NORM	-1.013070	-
DOCK_SCORE_INTRA	-2.119420	-
DOCK_SCORE_INTRA	4.224330	-
DOCK_SCORE_INTRA	2.620170	-
DOCK_SCORE_INTRA	0.266164	-
DOCK_SCORE_INTRA	0.093016	-
DOCK_SCORE_INTRA	1.651810	-
DOCK_SCORE_INTRA	3.364980	-
DOCK_SCORE_INTRA_KCAL	-0.506215	-
DOCK_SCORE_INTRA_KCAL	1.008964	-
DOCK_SCORE_INTRA_KCAL	0.625817	-
DOCK_SCORE_INTRA_KCAL	0.063572	-
DOCK_SCORE_INTRA_KCAL	0.022217	-
DOCK_SCORE_INTRA_KCAL	0.394528	-
DOCK_SCORE_INTRA_KCAL	0.803712	-
DOCK_SCORE_INTRA_NORM	-0.084777	-
DOCK_SCORE_INTRA_NORM	0.168973	-
DOCK_SCORE_INTRA_NORM	0.104807	-
DOCK_SCORE_INTRA_NORM	0.010647	-
DOCK_SCORE_INTRA_NORM	0.003721	-
DOCK_SCORE_INTRA_NORM	0.066073	-
DOCK_SCORE_INTRA_NORM	0.134599	-
DOCK_SCORE_KCAL	-7.176128	-
DOCK_SCORE_KCAL	-4.600556	-
DOCK_SCORE_KCAL	-5.961405	-
DOCK_SCORE_KCAL	-5.565781	-
DOCK_SCORE_KCAL	-5.765193	-
DOCK_SCORE_KCAL	-7.294118	-
DOCK_SCORE_KCAL	-5.245488	-
DOCK_SCORE_NORM	-1.201800	-
DOCK_SCORE_NORM	-0.770462	-
DOCK_SCORE_NORM	-0.998366	-
DOCK_SCORE_NORM	-0.932110	-
DOCK_SCORE_NORM	-0.965507	-
DOCK_SCORE_NORM	-1.221560	-
DOCK_SCORE_NORM	-0.878471	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.011232	-
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	0.000449	-
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_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_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	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_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	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
DOCK_SOURCE_FORMULA	C18H18N4O2S	-
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	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	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	3.730300	-
DOCK_SOURCE_LOGP	3.730300	-
DOCK_SOURCE_LOGP	3.730300	-
DOCK_SOURCE_LOGP	3.730300	-
DOCK_SOURCE_LOGP	3.730300	-
DOCK_SOURCE_LOGP	3.730300	-
DOCK_SOURCE_LOGP	3.730300	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_MW	354.435000	-
DOCK_SOURCE_NAME	Z49894309	-
DOCK_SOURCE_NAME	Z49894309	-
DOCK_SOURCE_NAME	Z49894309	-
DOCK_SOURCE_NAME	Z49894309	-
DOCK_SOURCE_NAME	Z49894309	-
DOCK_SOURCE_NAME	Z49894309	-
DOCK_SOURCE_NAME	Z49894309	-
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	79.630000	-
DOCK_SOURCE_TPSA	79.630000	-
DOCK_SOURCE_TPSA	79.630000	-
DOCK_SOURCE_TPSA	79.630000	-
DOCK_SOURCE_TPSA	79.630000	-
DOCK_SOURCE_TPSA	79.630000	-
DOCK_SOURCE_TPSA	79.630000	-
DOCK_STRAIN_DELTA	25.196543	-
DOCK_STRAIN_DELTA	15.354997	-
DOCK_STRAIN_DELTA	30.015407	-
DOCK_STRAIN_DELTA	13.060878	-
DOCK_STRAIN_DELTA	18.057951	-
DOCK_STRAIN_DELTA	18.369889	-
DOCK_STRAIN_DELTA	27.088363	-
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_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T14	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
DOCK_TARGET	T21	-
EXACT_MASS	354.11504681599996	Da
FORMULA	C18H18N4O2S	-
HBA	7	-
HBD	2	-
LOGP	3.7303000000000024	-
MOL_WEIGHT	354.4350000000002	g/mol
QED_SCORE	0.5511619128840058	-
ROTATABLE_BONDS	4	-
TPSA	79.63000000000001	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
T05	T05	selection_import_t05	1	3.941488146223378	-30.045	-	-	-	Best pose

T05 — T05 1 poses · report selection_import_t05

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
571	3.941488146223378	-1.11702	-30.045	6	14	-	-	-	-	-	-	no	geometry warning; 10 clashes; 3 protein clashes; 1 cofactor-context clash; moderate strain Δ 25.2	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

Z49894309

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