Compound detail

SMILES: Cc1cc(SCC(=O)N/N=C\c2ccc(O)c(O)c2O)c(C)cc1Br

Formula: C17H17BrN2O4S | MW: 425.3040000000001

LogP: 3.425140000000002 | TPSA: 102.14999999999999

HBA/HBD: 6/4 | RotB: 5

InChIKey: MHXNCTXMKNIAOZ-GXHLCREISA-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 ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Bromine Sulfide Imine

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.043230	-
DOCK_BASE_INTER_RANK	-1.202750	-
DOCK_BASE_INTER_RANK	-1.116110	-
DOCK_BASE_INTER_RANK	-1.573980	-
DOCK_BASE_INTER_RANK	-1.413620	-
DOCK_BASE_INTER_RANK	-1.120480	-
DOCK_BASE_INTER_RANK	-1.129880	-
DOCK_BASE_INTER_RANK	-1.173360	-
DOCK_BASE_INTER_RANK	-0.917446	-
DOCK_BASE_INTER_RANK	-0.934882	-
DOCK_BASE_INTER_RANK	-0.864105	-
DOCK_BASE_INTER_RANK	-1.083440	-
DOCK_BASE_INTER_RANK	-1.421740	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	0.649185	-
DOCK_FINAL_RANK	1.738514	-
DOCK_FINAL_RANK	2.531467	-
DOCK_FINAL_RANK	0.555474	-
DOCK_FINAL_RANK	0.630136	-
DOCK_FINAL_RANK	2.124962	-
DOCK_FINAL_RANK	3.578684	-
DOCK_FINAL_RANK	3.031536	-
DOCK_FINAL_RANK	2.172336	-
DOCK_FINAL_RANK	1.940834	-
DOCK_FINAL_RANK	3.152496	-
DOCK_FINAL_RANK	5.672683	-
DOCK_FINAL_RANK	4.774004	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG92	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN327	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP71	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU21	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY393	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS224	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS407	1	-
DOCK_IFP::A:LYS410	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS90	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE238	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	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:PRO275	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER157	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR191	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR278	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR69	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL392	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::D:HIS267	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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.678418	-
DOCK_MAX_CLASH_OVERLAP	0.617224	-
DOCK_MAX_CLASH_OVERLAP	0.618350	-
DOCK_MAX_CLASH_OVERLAP	0.618352	-
DOCK_MAX_CLASH_OVERLAP	0.618062	-
DOCK_MAX_CLASH_OVERLAP	0.617158	-
DOCK_MAX_CLASH_OVERLAP	0.618428	-
DOCK_MAX_CLASH_OVERLAP	0.618193	-
DOCK_MAX_CLASH_OVERLAP	0.645503	-
DOCK_MAX_CLASH_OVERLAP	0.618384	-
DOCK_MAX_CLASH_OVERLAP	0.619677	-
DOCK_MAX_CLASH_OVERLAP	0.617230	-
DOCK_MAX_CLASH_OVERLAP	0.618402	-
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_POSE_COUNT	1	-
DOCK_PRE_RANK	0.602865	-
DOCK_PRE_RANK	1.692750	-
DOCK_PRE_RANK	2.474722	-
DOCK_PRE_RANK	0.488688	-
DOCK_PRE_RANK	0.595920	-
DOCK_PRE_RANK	2.068635	-
DOCK_PRE_RANK	3.500741	-
DOCK_PRE_RANK	2.997482	-
DOCK_PRE_RANK	2.126452	-
DOCK_PRE_RANK	1.858256	-
DOCK_PRE_RANK	3.111577	-
DOCK_PRE_RANK	5.619405	-
DOCK_PRE_RANK	4.727812	-
DOCK_PRIMARY_POSE_ID	576	-
DOCK_PRIMARY_POSE_ID	1915	-
DOCK_PRIMARY_POSE_ID	3248	-
DOCK_PRIMARY_POSE_ID	4598	-
DOCK_PRIMARY_POSE_ID	5283	-
DOCK_PRIMARY_POSE_ID	5964	-
DOCK_PRIMARY_POSE_ID	7993	-
DOCK_PRIMARY_POSE_ID	8681	-
DOCK_PRIMARY_POSE_ID	10738	-
DOCK_PRIMARY_POSE_ID	12094	-
DOCK_PRIMARY_POSE_ID	13439	-
DOCK_PRIMARY_POSE_ID	14125	-
DOCK_PRIMARY_POSE_ID	14796	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:SER86;A:THR83;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER112;A:TYR114;A:TYR191;A:TYR194;A:VAL230	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASN327;A:ASP332;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PHE238;A:PRO275;A:SER200;A:TYR278;A:TYR331;A:TYR389;A:VAL392	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:ASP71;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88	-
DOCK_RESIDUE_CONTACTS	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;A:VAL58	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1ccccc1)NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCAFFOLD	C(CSc1ccccc1)=NN=Cc1ccccc1	-
DOCK_SCORE	-28.274300	-
DOCK_SCORE	-30.892400	-
DOCK_SCORE	-27.740700	-
DOCK_SCORE	-38.769800	-
DOCK_SCORE	-35.046700	-
DOCK_SCORE	-28.963200	-
DOCK_SCORE	-25.530500	-
DOCK_SCORE	-28.101100	-
DOCK_SCORE	-22.622000	-
DOCK_SCORE	-24.366600	-
DOCK_SCORE	-19.556600	-
DOCK_SCORE	-23.325700	-
DOCK_SCORE	-34.360200	-
DOCK_SCORE_INTER	-26.080800	-
DOCK_SCORE_INTER	-30.068800	-
DOCK_SCORE_INTER	-27.902700	-
DOCK_SCORE_INTER	-39.349400	-
DOCK_SCORE_INTER	-35.340500	-
DOCK_SCORE_INTER	-28.012100	-
DOCK_SCORE_INTER	-28.247100	-
DOCK_SCORE_INTER	-29.334000	-
DOCK_SCORE_INTER	-22.936200	-
DOCK_SCORE_INTER	-23.372000	-
DOCK_SCORE_INTER	-21.602600	-
DOCK_SCORE_INTER	-27.086000	-
DOCK_SCORE_INTER	-35.543600	-
DOCK_SCORE_INTER_KCAL	-6.229295	-
DOCK_SCORE_INTER_KCAL	-7.181813	-
DOCK_SCORE_INTER_KCAL	-6.664448	-
DOCK_SCORE_INTER_KCAL	-9.398447	-
DOCK_SCORE_INTER_KCAL	-8.440937	-
DOCK_SCORE_INTER_KCAL	-6.690578	-
DOCK_SCORE_INTER_KCAL	-6.746707	-
DOCK_SCORE_INTER_KCAL	-7.006309	-
DOCK_SCORE_INTER_KCAL	-5.478220	-
DOCK_SCORE_INTER_KCAL	-5.582309	-
DOCK_SCORE_INTER_KCAL	-5.159695	-
DOCK_SCORE_INTER_KCAL	-6.469383	-
DOCK_SCORE_INTER_KCAL	-8.489447	-
DOCK_SCORE_INTER_NORM	-1.043230	-
DOCK_SCORE_INTER_NORM	-1.202750	-
DOCK_SCORE_INTER_NORM	-1.116110	-
DOCK_SCORE_INTER_NORM	-1.573980	-
DOCK_SCORE_INTER_NORM	-1.413620	-
DOCK_SCORE_INTER_NORM	-1.120480	-
DOCK_SCORE_INTER_NORM	-1.129880	-
DOCK_SCORE_INTER_NORM	-1.173360	-
DOCK_SCORE_INTER_NORM	-0.917446	-
DOCK_SCORE_INTER_NORM	-0.934882	-
DOCK_SCORE_INTER_NORM	-0.864105	-
DOCK_SCORE_INTER_NORM	-1.083440	-
DOCK_SCORE_INTER_NORM	-1.421740	-
DOCK_SCORE_INTRA	-2.193470	-
DOCK_SCORE_INTRA	-0.823603	-
DOCK_SCORE_INTRA	0.161945	-
DOCK_SCORE_INTRA	0.579620	-
DOCK_SCORE_INTRA	0.293818	-
DOCK_SCORE_INTRA	-0.970070	-
DOCK_SCORE_INTRA	2.670440	-
DOCK_SCORE_INTRA	1.232980	-
DOCK_SCORE_INTRA	0.314188	-
DOCK_SCORE_INTRA	-0.994565	-
DOCK_SCORE_INTRA	2.046020	-
DOCK_SCORE_INTRA	3.760270	-
DOCK_SCORE_INTRA	1.183430	-
DOCK_SCORE_INTRA_KCAL	-0.523902	-
DOCK_SCORE_INTRA_KCAL	-0.196714	-
DOCK_SCORE_INTRA_KCAL	0.038680	-
DOCK_SCORE_INTRA_KCAL	0.138440	-
DOCK_SCORE_INTRA_KCAL	0.070177	-
DOCK_SCORE_INTRA_KCAL	-0.231697	-
DOCK_SCORE_INTRA_KCAL	0.637824	-
DOCK_SCORE_INTRA_KCAL	0.294492	-
DOCK_SCORE_INTRA_KCAL	0.075043	-
DOCK_SCORE_INTRA_KCAL	-0.237548	-
DOCK_SCORE_INTRA_KCAL	0.488684	-
DOCK_SCORE_INTRA_KCAL	0.898125	-
DOCK_SCORE_INTRA_KCAL	0.282658	-
DOCK_SCORE_INTRA_NORM	-0.087739	-
DOCK_SCORE_INTRA_NORM	-0.032944	-
DOCK_SCORE_INTRA_NORM	0.006478	-
DOCK_SCORE_INTRA_NORM	0.023185	-
DOCK_SCORE_INTRA_NORM	0.011753	-
DOCK_SCORE_INTRA_NORM	-0.038803	-
DOCK_SCORE_INTRA_NORM	0.106818	-
DOCK_SCORE_INTRA_NORM	0.049319	-
DOCK_SCORE_INTRA_NORM	0.012568	-
DOCK_SCORE_INTRA_NORM	-0.039783	-
DOCK_SCORE_INTRA_NORM	0.081841	-
DOCK_SCORE_INTRA_NORM	0.150411	-
DOCK_SCORE_INTRA_NORM	0.047337	-
DOCK_SCORE_KCAL	-6.753203	-
DOCK_SCORE_KCAL	-7.378526	-
DOCK_SCORE_KCAL	-6.625755	-
DOCK_SCORE_KCAL	-9.260012	-
DOCK_SCORE_KCAL	-8.370764	-
DOCK_SCORE_KCAL	-6.917744	-
DOCK_SCORE_KCAL	-6.097858	-
DOCK_SCORE_KCAL	-6.711835	-
DOCK_SCORE_KCAL	-5.403174	-
DOCK_SCORE_KCAL	-5.819865	-
DOCK_SCORE_KCAL	-4.671016	-
DOCK_SCORE_KCAL	-5.571250	-
DOCK_SCORE_KCAL	-8.206796	-
DOCK_SCORE_NORM	-1.130970	-
DOCK_SCORE_NORM	-1.235700	-
DOCK_SCORE_NORM	-1.109630	-
DOCK_SCORE_NORM	-1.550790	-
DOCK_SCORE_NORM	-1.401870	-
DOCK_SCORE_NORM	-1.158530	-
DOCK_SCORE_NORM	-1.021220	-
DOCK_SCORE_NORM	-1.124040	-
DOCK_SCORE_NORM	-0.904879	-
DOCK_SCORE_NORM	-0.974664	-
DOCK_SCORE_NORM	-0.782264	-
DOCK_SCORE_NORM	-0.933027	-
DOCK_SCORE_NORM	-1.374410	-
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	0.018936	-
DOCK_SCORE_RESTR	0.046095	-
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	0.000757	-
DOCK_SCORE_RESTR_NORM	0.001844	-
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	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_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_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_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	T05_top5_kcal_zscore_compound_names.sdf	-
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	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_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	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_FORMULA	C17H17BrN2O4S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
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_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	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_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	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	3.425140	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_LOGP	4.265440	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_MW	425.304000	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_NAME	Z49724748	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	102.150000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_SOURCE_TPSA	105.640000	-
DOCK_STRAIN_DELTA	32.933684	-
DOCK_STRAIN_DELTA	32.648796	-
DOCK_STRAIN_DELTA	37.980504	-
DOCK_STRAIN_DELTA	42.454263	-
DOCK_STRAIN_DELTA	26.225315	-
DOCK_STRAIN_DELTA	37.787317	-
DOCK_STRAIN_DELTA	47.128008	-
DOCK_STRAIN_DELTA	26.126580	-
DOCK_STRAIN_DELTA	32.710155	-
DOCK_STRAIN_DELTA	49.002553	-
DOCK_STRAIN_DELTA	30.083817	-
DOCK_STRAIN_DELTA	36.356832	-
DOCK_STRAIN_DELTA	32.867784	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T09	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T16	-
DOCK_TARGET	T18	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	424.009240124	Da
FORMULA	C17H17BrN2O4S	-
HBA	6	-
HBD	4	-
LOGP	3.425140000000002	-
MOL_WEIGHT	425.3040000000001	g/mol
QED_SCORE	0.25455482056791323	-
ROTATABLE_BONDS	5	-
TPSA	102.14999999999999	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	2.531466557515543	-27.7407	-	-	-	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
538	2.531466557515543	-1.11611	-27.7407	6	11	-	-	-	-	-	-	no	geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 38.0	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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Z49724748

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