Compound detail

SMILES: Oc1nc(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12

Formula: C20H19N5O2S3 | MW: 457.6060000000001

LogP: 4.798600000000003 | TPSA: 93.05000000000001

HBA/HBD: 10/2 | RotB: 7

InChIKey: KBNGOEJXKREKIB-CYBMUJFWSA-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

ATP mimic pyrimidine Nucleoside sugar H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Phenol Sulfide Ether

Ring system

Benzene Pyrimidine Thiophene Tetrahydrofuran

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.107400	-
DOCK_BASE_INTER_RANK	-0.915663	-
DOCK_BASE_INTER_RANK	-0.807998	-
DOCK_BASE_INTER_RANK	-0.907597	-
DOCK_BASE_INTER_RANK	-0.846368	-
DOCK_BASE_INTER_RANK	-0.831029	-
DOCK_BASE_INTER_RANK	-0.784314	-
DOCK_BASE_INTER_RANK	-0.815353	-
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	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	1.122792	-
DOCK_FINAL_RANK	3.474974	-
DOCK_FINAL_RANK	0.343250	-
DOCK_FINAL_RANK	0.397590	-
DOCK_FINAL_RANK	1.756372	-
DOCK_FINAL_RANK	1.124017	-
DOCK_FINAL_RANK	2.859049	-
DOCK_FINAL_RANK	3.801816	-
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:ALA209	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP232	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY240	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY66	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE139	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE378	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU377	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS93	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	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:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO50	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR54	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL381	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	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	0.699474	-
DOCK_MAX_CLASH_OVERLAP	0.743238	-
DOCK_MAX_CLASH_OVERLAP	0.699468	-
DOCK_MAX_CLASH_OVERLAP	0.681504	-
DOCK_MAX_CLASH_OVERLAP	0.684638	-
DOCK_MAX_CLASH_OVERLAP	0.684575	-
DOCK_MAX_CLASH_OVERLAP	0.681575	-
DOCK_MAX_CLASH_OVERLAP	0.681511	-
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	1.092939	-
DOCK_PRE_RANK	3.433942	-
DOCK_PRE_RANK	0.321656	-
DOCK_PRE_RANK	0.374795	-
DOCK_PRE_RANK	1.727984	-
DOCK_PRE_RANK	1.086903	-
DOCK_PRE_RANK	2.837886	-
DOCK_PRE_RANK	3.781288	-
DOCK_PRIMARY_POSE_ID	626	-
DOCK_PRIMARY_POSE_ID	1994	-
DOCK_PRIMARY_POSE_ID	2671	-
DOCK_PRIMARY_POSE_ID	6041	-
DOCK_PRIMARY_POSE_ID	9438	-
DOCK_PRIMARY_POSE_ID	10791	-
DOCK_PRIMARY_POSE_ID	11489	-
DOCK_PRIMARY_POSE_ID	12170	-
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_t03	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE139;A:ILE8;A:LEU23;A:LEU28;A:LYS69;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:THR54	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG22;A:ARG242;A:ASP385;A:CYS26;A:GLN341;A:GLU384;A:GLY240;A:LEU25;A:LEU382;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA67;A:ALA90;A:ASN91;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ARG228;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:PHE198;A:PHE230;A:SER364;A:TYR221;A:VAL362;A:VAL381	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	c1ccc(-c2cc3cnc(CSc4nnc(NCC5CCCO5)s4)nc3s2)cc1	-
DOCK_SCAFFOLD	O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12	-
DOCK_SCAFFOLD	c1ccc(-c2cc3cnc(CSc4nnc(NCC5CCCO5)s4)nc3s2)cc1	-
DOCK_SCAFFOLD	O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12	-
DOCK_SCAFFOLD	c1ccc(-c2cc3cnc(CSc4nnc(NCC5CCCO5)s4)nc3s2)cc1	-
DOCK_SCAFFOLD	c1ccc(-c2cc3cnc(CSc4nnc(NCC5CCCO5)s4)nc3s2)cc1	-
DOCK_SCAFFOLD	O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12	-
DOCK_SCAFFOLD	O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12	-
DOCK_SCORE	-32.250100	-
DOCK_SCORE	-28.639700	-
DOCK_SCORE	-21.458100	-
DOCK_SCORE	-28.704700	-
DOCK_SCORE	-25.076000	-
DOCK_SCORE	-27.061600	-
DOCK_SCORE	-23.084200	-
DOCK_SCORE	-24.173100	-
DOCK_SCORE_INTER	-33.222000	-
DOCK_SCORE_INTER	-27.469900	-
DOCK_SCORE_INTER	-24.239900	-
DOCK_SCORE_INTER	-27.227900	-
DOCK_SCORE_INTER	-25.391100	-
DOCK_SCORE_INTER	-24.930900	-
DOCK_SCORE_INTER	-23.529400	-
DOCK_SCORE_INTER	-24.460600	-
DOCK_SCORE_INTER_KCAL	-7.934942	-
DOCK_SCORE_INTER_KCAL	-6.561076	-
DOCK_SCORE_INTER_KCAL	-5.789603	-
DOCK_SCORE_INTER_KCAL	-6.503275	-
DOCK_SCORE_INTER_KCAL	-6.064563	-
DOCK_SCORE_INTER_KCAL	-5.954646	-
DOCK_SCORE_INTER_KCAL	-5.619903	-
DOCK_SCORE_INTER_KCAL	-5.842316	-
DOCK_SCORE_INTER_NORM	-1.107400	-
DOCK_SCORE_INTER_NORM	-0.915663	-
DOCK_SCORE_INTER_NORM	-0.807998	-
DOCK_SCORE_INTER_NORM	-0.907597	-
DOCK_SCORE_INTER_NORM	-0.846368	-
DOCK_SCORE_INTER_NORM	-0.831029	-
DOCK_SCORE_INTER_NORM	-0.784314	-
DOCK_SCORE_INTER_NORM	-0.815353	-
DOCK_SCORE_INTRA	0.971891	-
DOCK_SCORE_INTRA	-1.169800	-
DOCK_SCORE_INTRA	2.781890	-
DOCK_SCORE_INTRA	-1.476760	-
DOCK_SCORE_INTRA	0.315034	-
DOCK_SCORE_INTRA	-2.134540	-
DOCK_SCORE_INTRA	0.445246	-
DOCK_SCORE_INTRA	0.287495	-
DOCK_SCORE_INTRA_KCAL	0.232132	-
DOCK_SCORE_INTRA_KCAL	-0.279402	-
DOCK_SCORE_INTRA_KCAL	0.664443	-
DOCK_SCORE_INTRA_KCAL	-0.352718	-
DOCK_SCORE_INTRA_KCAL	0.075245	-
DOCK_SCORE_INTRA_KCAL	-0.509826	-
DOCK_SCORE_INTRA_KCAL	0.106345	-
DOCK_SCORE_INTRA_KCAL	0.068667	-
DOCK_SCORE_INTRA_NORM	0.032396	-
DOCK_SCORE_INTRA_NORM	-0.038993	-
DOCK_SCORE_INTRA_NORM	0.092730	-
DOCK_SCORE_INTRA_NORM	-0.049225	-
DOCK_SCORE_INTRA_NORM	0.010501	-
DOCK_SCORE_INTRA_NORM	-0.071151	-
DOCK_SCORE_INTRA_NORM	0.014842	-
DOCK_SCORE_INTRA_NORM	0.009583	-
DOCK_SCORE_KCAL	-7.702807	-
DOCK_SCORE_KCAL	-6.840478	-
DOCK_SCORE_KCAL	-5.125181	-
DOCK_SCORE_KCAL	-6.856003	-
DOCK_SCORE_KCAL	-5.989302	-
DOCK_SCORE_KCAL	-6.463555	-
DOCK_SCORE_KCAL	-5.513569	-
DOCK_SCORE_KCAL	-5.773648	-
DOCK_SCORE_NORM	-1.075000	-
DOCK_SCORE_NORM	-0.954656	-
DOCK_SCORE_NORM	-0.715269	-
DOCK_SCORE_NORM	-0.956822	-
DOCK_SCORE_NORM	-0.835867	-
DOCK_SCORE_NORM	-0.902055	-
DOCK_SCORE_NORM	-0.769473	-
DOCK_SCORE_NORM	-0.805770	-
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	0.003776	-
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	0.000126	-
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	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_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	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_FORMULA	C20H19N5O2S3	-
DOCK_SOURCE_HBA	10.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	10.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	10.000000	-
DOCK_SOURCE_HBA	10.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
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_HBD	2.000000	-
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	4.798600	-
DOCK_SOURCE_LOGP	4.386300	-
DOCK_SOURCE_LOGP	4.798600	-
DOCK_SOURCE_LOGP	4.386300	-
DOCK_SOURCE_LOGP	4.798600	-
DOCK_SOURCE_LOGP	4.798600	-
DOCK_SOURCE_LOGP	4.386300	-
DOCK_SOURCE_LOGP	4.386300	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_MW	457.606000	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_NAME	Z151832316	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	93.050000	-
DOCK_SOURCE_TPSA	92.790000	-
DOCK_SOURCE_TPSA	93.050000	-
DOCK_SOURCE_TPSA	92.790000	-
DOCK_SOURCE_TPSA	93.050000	-
DOCK_SOURCE_TPSA	93.050000	-
DOCK_SOURCE_TPSA	92.790000	-
DOCK_SOURCE_TPSA	92.790000	-
DOCK_STRAIN_DELTA	23.451442	-
DOCK_STRAIN_DELTA	30.145629	-
DOCK_STRAIN_DELTA	17.318244	-
DOCK_STRAIN_DELTA	18.305198	-
DOCK_STRAIN_DELTA	22.459367	-
DOCK_STRAIN_DELTA	27.945003	-
DOCK_STRAIN_DELTA	16.953354	-
DOCK_STRAIN_DELTA	16.406468	-
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	T03	-
DOCK_TARGET	T04	-
DOCK_TARGET	T09	-
DOCK_TARGET	T14	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
EXACT_MASS	457.070087848	Da
FORMULA	C20H19N5O2S3	-
HBA	10	-
HBD	2	-
LOGP	4.798600000000003	-
MOL_WEIGHT	457.6060000000001	g/mol
QED_SCORE	0.3824368812941266	-
ROTATABLE_BONDS	7	-
TPSA	93.05000000000001	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
T17	T17	selection_import_t17	1	2.8590489487856874	-23.0842	-	-	-	Best pose

T17 — T17 1 poses · report selection_import_t17

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
646	2.8590489487856874	-0.784314	-23.0842	6	16	-	-	-	-	-	-	no	geometry warning; 6 clashes; 2 protein clashes	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

Z151832316

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