Compound detail

SMILES: CC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C18H16BrN3O3S | MW: 434.31500000000017

LogP: 3.898700000000003 | TPSA: 90.34

HBA/HBD: 6/3 | RotB: 4

InChIKey: NORXWJVICYRKAB-NTLNCKMSSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Bromine Imine

Ring system

Benzene ×2 Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.904747	-
DOCK_BASE_INTER_RANK	-1.092170	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_FINAL_RANK	4.010485	-
DOCK_FINAL_RANK	3.934790	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.615082	-
DOCK_MAX_CLASH_OVERLAP	0.615245	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	3.380280	-
DOCK_PRE_RANK	3.229755	-
DOCK_PRIMARY_POSE_ID	11510	-
DOCK_PRIMARY_POSE_ID	14140	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T08	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:GLY205;A:LEU209;A:LYS178;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCORE	-10.894800	-
DOCK_SCORE	-23.292100	-
DOCK_SCORE_INTER	-23.523400	-
DOCK_SCORE_INTER	-28.396400	-
DOCK_SCORE_INTER_KCAL	-5.618470	-
DOCK_SCORE_INTER_KCAL	-6.782367	-
DOCK_SCORE_INTER_NORM	-0.904747	-
DOCK_SCORE_INTER_NORM	-1.092170	-
DOCK_SCORE_INTRA	12.626200	-
DOCK_SCORE_INTRA	5.104310	-
DOCK_SCORE_INTRA_KCAL	3.015717	-
DOCK_SCORE_INTRA_KCAL	1.219144	-
DOCK_SCORE_INTRA_NORM	0.485622	-
DOCK_SCORE_INTRA_NORM	0.196319	-
DOCK_SCORE_KCAL	-2.602179	-
DOCK_SCORE_KCAL	-5.563225	-
DOCK_SCORE_NORM	-0.419032	-
DOCK_SCORE_NORM	-0.895849	-
DOCK_SCORE_RESTR	0.002381	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000092	-
DOCK_SCORE_RESTR_NORM	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_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_STRAIN_DELTA	22.503417	-
DOCK_STRAIN_DELTA	23.750591	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
EXACT_MASS	433.009574472	Da
FORMULA	C18H16BrN3O3S	-
HBA	6	-
HBD	3	-
LOGP	3.898700000000003	-
MOL_WEIGHT	434.31500000000017	g/mol
QED_SCORE	0.429894405138497	-
ROTATABLE_BONDS	4	-
TPSA	90.34	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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
T08	T08	dockmulti_91311c650f2e_T08	32 native pose available	3.9347902390586915	-23.2921	15	0.79	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	32 native pose available	4.010485004591458	-10.8948	14	0.74	-	Best pose

T08 — T08 32 poses · report dockmulti_91311c650f2e_T08

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
1287	3.9347902390586915	-1.09217	-23.2921	7	16	15	0.79	0.67	0.60	0.60	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 23.8	Open pose
1288	5.399741877780713	-0.828004	-17.114	4	15	11	0.58	0.00	0.00	0.00	-	no	geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 36.3	Open pose
1277	5.401195410350391	-1.07172	-29.8618	7	17	15	0.79	0.33	0.60	0.60	-	no	geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 30.8	Open pose
1265	5.500832315539352	-1.01026	-27.0815	7	16	14	0.74	0.33	0.60	0.60	-	no	geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 37.4	Open pose
1271	5.748479112895801	-1.19752	-25.7368	8	18	14	0.74	0.67	0.60	0.60	-	no	geometry warning; 8 clashes; 12 protein contact clashes; high strain Δ 34.5	Open pose
1289	6.44087622679251	-0.994892	-25.129	8	14	12	0.63	0.33	0.60	0.60	-	no	geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 38.2	Open pose
1276	5.35569648620121	-0.906162	-21.3171	5	12	9	0.47	0.00	0.00	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 25.5	Open pose
1266	5.710883256197661	-1.11171	-25.4735	2	15	13	0.68	0.00	0.00	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 25.2	Open pose
1285	6.153381041682635	-1.15416	-29.6549	8	15	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.2	Open pose
1259	6.680941343857131	-1.41825	-32.4838	10	20	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 38.3	Open pose
1282	6.705917080408783	-1.03361	-28.017	3	17	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.1	Open pose
1269	6.709108062547374	-1.07757	-33.0639	8	16	14	0.74	0.33	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.6	Open pose
1279	6.718796974617663	-1.1957	-29.3041	10	18	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.5	Open pose
1275	6.7246142682149666	-1.20898	-27.4873	9	16	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.9	Open pose
1283	6.785852290369973	-1.12755	-24.353	8	17	16	0.84	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 26.2	Open pose
1264	7.106353181932397	-0.788376	-19.0246	7	13	10	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 40.1	Open pose
1267	7.673665709212381	-1.3591	-33.1608	10	20	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.1	Open pose
1270	7.797656133864394	-1.03339	-26.0823	1	17	14	0.74	0.00	0.00	0.20	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.2	Open pose
1281	8.089507438939714	-1.14599	-33.1643	9	15	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 36.5	Open pose
1273	8.243512782890457	-0.988646	-26.6643	9	16	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.5	Open pose
1261	8.442454067474745	-1.1071	-29.7202	3	17	14	0.74	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 38.4	Open pose
1262	10.36830997356805	-1.0482	-27.4088	3	18	13	0.68	0.00	0.00	0.20	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 38.2	Open pose
1286	10.468292940729203	-1.02319	-27.6041	4	18	14	0.74	0.00	0.00	0.40	-	yes	excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 33.9	Open pose
1274	11.587228868677006	-1.04768	-27.5955	3	19	14	0.74	0.00	0.00	0.20	-	yes	excluded; geometry warning; 10 clashes; 4 protein clashes; high strain Δ 44.8	Open pose
1263	55.60157700388984	-1.4176	-33.951	9	18	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose
1278	56.25270818621046	-1.10285	-30.5608	10	15	15	0.79	0.50	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose
1280	58.762853138969916	-0.961509	-26.1931	7	18	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes	Open pose
1290	59.03272213555162	-1.06472	-27.4732	10	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes	Open pose
1284	63.541179566703974	-0.865491	-22.726	8	17	11	0.58	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes	Open pose
1268	63.65740605954292	-1.02844	-24.3589	9	20	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 6 protein clashes	Open pose
1272	63.813481781377554	-0.920539	-28.3275	10	21	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes	Open pose
1260	67.38431273537378	-0.85647	-17.618	3	18	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 6 protein clashes	Open pose

T07 — T07 32 poses · report dockmulti_91311c650f2e_T07

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
1072	4.010485004591458	-0.904747	-10.8948	6	14	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 22.5	Open pose
1052	5.0871382403698275	-1.27975	-30.8194	7	18	14	0.74	0.67	0.60	0.60	-	no	geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 24.4	Open pose
1074	6.308025739988558	-0.975439	-21.9046	1	13	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 34.5	Open pose
1048	6.707626050865905	-1.15117	-24.8216	7	19	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.5	Open pose
1067	6.821254752248905	-1.25115	-32.5421	8	17	17	0.89	0.50	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.6	Open pose
1060	7.254473248808168	-1.21448	-24.2478	9	18	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.8	Open pose
1055	7.261360406673291	-1.23383	-26.9383	7	15	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 40.1	Open pose
1068	7.301059177682515	-1.18621	-26.6271	7	19	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.0	Open pose
1078	7.37149058938099	-0.952978	-21.6056	1	13	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 33.2	Open pose
1066	7.50777521369321	-0.909599	-26.1817	7	16	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.3	Open pose
1064	7.733427607157031	-1.09376	-20.6444	10	19	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.4	Open pose
1062	8.500941060235188	-1.07983	-29.3445	9	17	15	0.79	0.33	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 41.2	Open pose
1059	8.692108167370677	-1.2265	-32.5437	8	17	17	0.89	0.50	0.60	0.60	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 29.9	Open pose
1076	8.92712206735579	-1.0551	-18.0095	9	20	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 35.5	Open pose
1058	8.928748461342215	-0.967743	-27.6246	8	17	15	0.79	0.33	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.4	Open pose
1073	9.068509901582944	-0.875479	-21.3439	3	15	11	0.58	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.0	Open pose
1056	9.217332786089234	-1.15172	-31.1582	9	19	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 28.1	Open pose
1079	9.673002038376433	-1.25746	-32.2559	11	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 29.0	Open pose
1049	9.708229859491125	-1.05423	-22.3448	7	18	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 42.6	Open pose
1063	9.876834433836482	-1.03363	-25.6738	6	14	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 39.7	Open pose
1054	10.123116171188725	-0.979268	-22.3481	7	15	14	0.74	0.33	0.60	0.60	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 37.9	Open pose
1070	10.443920457711686	-1.02407	-28.6792	9	16	14	0.74	0.33	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 35.4	Open pose
1051	10.812574592521296	-1.35258	-35.2318	12	16	16	0.84	0.67	0.60	0.60	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 45.3	Open pose
1071	13.905701161889505	-1.03121	-23.3672	11	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 5 protein clashes; high strain Δ 42.0	Open pose
1065	57.20483236660184	-0.804768	-22.3064	3	17	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
1075	57.86985222199679	-1.19579	-31.5225	10	17	17	0.89	0.67	0.60	0.60	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose
1061	58.26966126926524	-0.913697	-20.3522	7	18	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes	Open pose
1053	59.631438582898824	-0.819121	-19.1323	4	12	9	0.47	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 4 protein clashes	Open pose
1077	59.9174331428899	-0.784755	-19.0099	5	12	10	0.53	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 4 protein clashes	Open pose
1050	62.593533502382456	-1.1386	-28.9329	2	18	15	0.79	0.00	0.00	0.00	-	yes	excluded; hard geometry fail; 1 severe clash; 4 protein clashes	Open pose
1069	64.49152462931427	-1.13915	-24.0612	4	18	9	0.47	0.17	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 6 protein clashes	Open pose
1057	66.50720886933654	-1.11943	-29.1661	7	18	11	0.58	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 6 protein clashes	Open pose

Heterocycles & Functional Groups

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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

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

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⚗ AI Structural Analysis

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Z56902329

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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