Compound detail

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)nc(SC3CCCC3)[nH]c2=O)cc1

Formula: C17H21N5O4S2 | MW: 423.52000000000015

LogP: 2.146 | TPSA: 147.04

HBA/HBD: 7/4 | RotB: 6

InChIKey: CFCBCPTULKPHLM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine Cyclopentane

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.957712	-
DOCK_BASE_INTER_RANK	-0.945274	-
DOCK_BASE_INTER_RANK	-0.914312	-
DOCK_BASE_INTER_RANK	-0.837824	-
DOCK_BASE_INTER_RANK	-1.269100	-
DOCK_BASE_INTER_RANK	-1.103110	-
DOCK_BASE_INTER_RANK	-0.854857	-
DOCK_BASE_INTER_RANK	-0.853624	-
DOCK_BASE_INTER_RANK	-0.886735	-
DOCK_BASE_INTER_RANK	-0.853946	-
DOCK_BASE_INTER_RANK	-0.800200	-
DOCK_BASE_INTER_RANK	-1.158850	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T04	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	1.993669	-
DOCK_FINAL_RANK	2.049969	-
DOCK_FINAL_RANK	0.120757	-
DOCK_FINAL_RANK	0.697859	-
DOCK_FINAL_RANK	1.297272	-
DOCK_FINAL_RANK	2.971110	-
DOCK_FINAL_RANK	4.977758	-
DOCK_FINAL_RANK	2.575230	-
DOCK_FINAL_RANK	3.684189	-
DOCK_FINAL_RANK	2.222476	-
DOCK_FINAL_RANK	4.720215	-
DOCK_FINAL_RANK	1.082093	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA70	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA96	1	-
DOCK_IFP::A:ARG100	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN22	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN220	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU43	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY195	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY47	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE226	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE46	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU31	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS127	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:MET233	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE224	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO234	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR98	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL237	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:ILE182	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS216	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::B:VAL88	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_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	0.653331	-
DOCK_MAX_CLASH_OVERLAP	0.645854	-
DOCK_MAX_CLASH_OVERLAP	0.645846	-
DOCK_MAX_CLASH_OVERLAP	0.658667	-
DOCK_MAX_CLASH_OVERLAP	0.667966	-
DOCK_MAX_CLASH_OVERLAP	0.727740	-
DOCK_MAX_CLASH_OVERLAP	0.653315	-
DOCK_MAX_CLASH_OVERLAP	0.660238	-
DOCK_MAX_CLASH_OVERLAP	0.653418	-
DOCK_MAX_CLASH_OVERLAP	0.687627	-
DOCK_MAX_CLASH_OVERLAP	0.645809	-
DOCK_MAX_CLASH_OVERLAP	0.667848	-
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_POSE_COUNT	1	-
DOCK_PRE_RANK	1.943709	-
DOCK_PRE_RANK	2.004621	-
DOCK_PRE_RANK	0.080488	-
DOCK_PRE_RANK	0.615310	-
DOCK_PRE_RANK	1.259762	-
DOCK_PRE_RANK	2.860160	-
DOCK_PRE_RANK	4.931766	-
DOCK_PRE_RANK	2.542191	-
DOCK_PRE_RANK	3.653601	-
DOCK_PRE_RANK	2.185531	-
DOCK_PRE_RANK	4.674249	-
DOCK_PRE_RANK	1.049084	-
DOCK_PRIMARY_POSE_ID	373	-
DOCK_PRIMARY_POSE_ID	1034	-
DOCK_PRIMARY_POSE_ID	2353	-
DOCK_PRIMARY_POSE_ID	3691	-
DOCK_PRIMARY_POSE_ID	5028	-
DOCK_PRIMARY_POSE_ID	5703	-
DOCK_PRIMARY_POSE_ID	7077	-
DOCK_PRIMARY_POSE_ID	9906	-
DOCK_PRIMARY_POSE_ID	10555	-
DOCK_PRIMARY_POSE_ID	11186	-
DOCK_PRIMARY_POSE_ID	11844	-
DOCK_PRIMARY_POSE_ID	14530	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t04	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t11	-
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_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:TYR191;A:TYR194;A:VAL230;A:VAL237;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:TYR98	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:SER44;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:GLY195;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:TYR221	-
DOCK_RESIDUE_CONTACTS	A:ASN22;A:ASP116;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	N=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SC2CCCC2)nc1)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cnc(SC2CCCC2)nc1)c1ccccc1	-
DOCK_SCORE	-24.764600	-
DOCK_SCORE	-26.682300	-
DOCK_SCORE	-27.704500	-
DOCK_SCORE	-22.312500	-
DOCK_SCORE	-35.493900	-
DOCK_SCORE	-28.067600	-
DOCK_SCORE	-22.393500	-
DOCK_SCORE	-23.923900	-
DOCK_SCORE	-24.403000	-
DOCK_SCORE	-24.918700	-
DOCK_SCORE	-21.982300	-
DOCK_SCORE	-34.877400	-
DOCK_SCORE_INTER	-26.815900	-
DOCK_SCORE_INTER	-26.467700	-
DOCK_SCORE_INTER	-25.600700	-
DOCK_SCORE_INTER	-23.459100	-
DOCK_SCORE_INTER	-35.534800	-
DOCK_SCORE_INTER	-30.887000	-
DOCK_SCORE_INTER	-23.936000	-
DOCK_SCORE_INTER	-23.901500	-
DOCK_SCORE_INTER	-24.828600	-
DOCK_SCORE_INTER	-23.910500	-
DOCK_SCORE_INTER	-22.405600	-
DOCK_SCORE_INTER	-32.447700	-
DOCK_SCORE_INTER_KCAL	-6.404870	-
DOCK_SCORE_INTER_KCAL	-6.321704	-
DOCK_SCORE_INTER_KCAL	-6.114625	-
DOCK_SCORE_INTER_KCAL	-5.603112	-
DOCK_SCORE_INTER_KCAL	-8.487345	-
DOCK_SCORE_INTER_KCAL	-7.377236	-
DOCK_SCORE_INTER_KCAL	-5.717018	-
DOCK_SCORE_INTER_KCAL	-5.708778	-
DOCK_SCORE_INTER_KCAL	-5.930212	-
DOCK_SCORE_INTER_KCAL	-5.710927	-
DOCK_SCORE_INTER_KCAL	-5.351488	-
DOCK_SCORE_INTER_KCAL	-7.750003	-
DOCK_SCORE_INTER_NORM	-0.957712	-
DOCK_SCORE_INTER_NORM	-0.945274	-
DOCK_SCORE_INTER_NORM	-0.914312	-
DOCK_SCORE_INTER_NORM	-0.837824	-
DOCK_SCORE_INTER_NORM	-1.269100	-
DOCK_SCORE_INTER_NORM	-1.103110	-
DOCK_SCORE_INTER_NORM	-0.854857	-
DOCK_SCORE_INTER_NORM	-0.853624	-
DOCK_SCORE_INTER_NORM	-0.886735	-
DOCK_SCORE_INTER_NORM	-0.853946	-
DOCK_SCORE_INTER_NORM	-0.800200	-
DOCK_SCORE_INTER_NORM	-1.158850	-
DOCK_SCORE_INTRA	2.051380	-
DOCK_SCORE_INTRA	-0.214569	-
DOCK_SCORE_INTRA	-2.103770	-
DOCK_SCORE_INTRA	1.022430	-
DOCK_SCORE_INTRA	0.040876	-
DOCK_SCORE_INTRA	2.819400	-
DOCK_SCORE_INTRA	1.542450	-
DOCK_SCORE_INTRA	-0.022409	-
DOCK_SCORE_INTRA	0.425553	-
DOCK_SCORE_INTRA	-1.008160	-
DOCK_SCORE_INTRA	0.423342	-
DOCK_SCORE_INTRA	-2.429680	-
DOCK_SCORE_INTRA_KCAL	0.489964	-
DOCK_SCORE_INTRA_KCAL	-0.051249	-
DOCK_SCORE_INTRA_KCAL	-0.502477	-
DOCK_SCORE_INTRA_KCAL	0.244203	-
DOCK_SCORE_INTRA_KCAL	0.009763	-
DOCK_SCORE_INTRA_KCAL	0.673402	-
DOCK_SCORE_INTRA_KCAL	0.368408	-
DOCK_SCORE_INTRA_KCAL	-0.005352	-
DOCK_SCORE_INTRA_KCAL	0.101642	-
DOCK_SCORE_INTRA_KCAL	-0.240795	-
DOCK_SCORE_INTRA_KCAL	0.101114	-
DOCK_SCORE_INTRA_KCAL	-0.580319	-
DOCK_SCORE_INTRA_NORM	0.073263	-
DOCK_SCORE_INTRA_NORM	-0.007663	-
DOCK_SCORE_INTRA_NORM	-0.075135	-
DOCK_SCORE_INTRA_NORM	0.036515	-
DOCK_SCORE_INTRA_NORM	0.001460	-
DOCK_SCORE_INTRA_NORM	0.100693	-
DOCK_SCORE_INTRA_NORM	0.055088	-
DOCK_SCORE_INTRA_NORM	-0.000800	-
DOCK_SCORE_INTRA_NORM	0.015198	-
DOCK_SCORE_INTRA_NORM	-0.036006	-
DOCK_SCORE_INTRA_NORM	0.015119	-
DOCK_SCORE_INTRA_NORM	-0.086774	-
DOCK_SCORE_KCAL	-5.914926	-
DOCK_SCORE_KCAL	-6.372961	-
DOCK_SCORE_KCAL	-6.617109	-
DOCK_SCORE_KCAL	-5.329251	-
DOCK_SCORE_KCAL	-8.477576	-
DOCK_SCORE_KCAL	-6.703834	-
DOCK_SCORE_KCAL	-5.348598	-
DOCK_SCORE_KCAL	-5.714128	-
DOCK_SCORE_KCAL	-5.828559	-
DOCK_SCORE_KCAL	-5.951732	-
DOCK_SCORE_KCAL	-5.250384	-
DOCK_SCORE_KCAL	-8.330327	-
DOCK_SCORE_NORM	-0.884449	-
DOCK_SCORE_NORM	-0.952938	-
DOCK_SCORE_NORM	-0.989446	-
DOCK_SCORE_NORM	-0.796874	-
DOCK_SCORE_NORM	-1.267640	-
DOCK_SCORE_NORM	-1.002420	-
DOCK_SCORE_NORM	-0.799769	-
DOCK_SCORE_NORM	-0.854424	-
DOCK_SCORE_NORM	-0.871537	-
DOCK_SCORE_NORM	-0.889952	-
DOCK_SCORE_NORM	-0.785081	-
DOCK_SCORE_NORM	-1.245620	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.124170	-
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	0.004435	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T04_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_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	T11_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	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_FORMULA	C17H21N5O4S2	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	8.000000	-
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	8.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.388670	-
DOCK_SOURCE_LOGP	2.558300	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.146000	-
DOCK_SOURCE_LOGP	2.558300	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_MW	423.520000	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
DOCK_SOURCE_NAME	NMT-TY0616	-
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_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	148.030000	-
DOCK_SOURCE_TPSA	147.300000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.040000	-
DOCK_SOURCE_TPSA	147.300000	-
DOCK_STRAIN_DELTA	34.754269	-
DOCK_STRAIN_DELTA	32.434950	-
DOCK_STRAIN_DELTA	29.727158	-
DOCK_STRAIN_DELTA	48.991008	-
DOCK_STRAIN_DELTA	28.174096	-
DOCK_STRAIN_DELTA	59.929801	-
DOCK_STRAIN_DELTA	32.765934	-
DOCK_STRAIN_DELTA	25.501089	-
DOCK_STRAIN_DELTA	23.936507	-
DOCK_STRAIN_DELTA	27.847485	-
DOCK_STRAIN_DELTA	32.752604	-
DOCK_STRAIN_DELTA	25.481734	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T04	-
DOCK_TARGET	T06	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T11	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T22	-
EXACT_MASS	423.103496152	Da
FORMULA	C17H21N5O4S2	-
HBA	7	-
HBD	4	-
LOGP	2.146	-
MOL_WEIGHT	423.52000000000015	g/mol
QED_SCORE	0.5204201435855036	-
ROTATABLE_BONDS	6	-
TPSA	147.04	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	2.222476064481026	-24.9187	-	-	-	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
343	2.222476064481026	-0.853946	-24.9187	12	17	-	-	-	-	-	-	no	geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 27.8	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

NMT-TY0616

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