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-DPELKRARSA-N

Recognized patterns

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

Highlighted: 1 pattern Catechol Clear highlight

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

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.941479	-
DOCK_BASE_INTER_RANK	-1.059760	-
DOCK_BASE_INTER_RANK	-1.219740	-
DOCK_BASE_INTER_RANK	-0.964958	-
DOCK_BASE_INTER_RANK	-0.938909	-
DOCK_BASE_INTER_RANK	-0.986813	-
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	6.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	0.874069	-
DOCK_FINAL_RANK	1.820704	-
DOCK_FINAL_RANK	3.086107	-
DOCK_FINAL_RANK	2.004621	-
DOCK_FINAL_RANK	3.394597	-
DOCK_FINAL_RANK	1.157723	-
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_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:ALA15	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN104	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	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_MAX_CLASH_OVERLAP	0.614872	-
DOCK_MAX_CLASH_OVERLAP	0.614821	-
DOCK_MAX_CLASH_OVERLAP	0.614802	-
DOCK_MAX_CLASH_OVERLAP	0.614840	-
DOCK_MAX_CLASH_OVERLAP	0.614838	-
DOCK_MAX_CLASH_OVERLAP	0.638110	-
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	0.813061	-
DOCK_PRE_RANK	1.764338	-
DOCK_PRE_RANK	3.031758	-
DOCK_PRE_RANK	1.926482	-
DOCK_PRE_RANK	3.315373	-
DOCK_PRE_RANK	1.091300	-
DOCK_PRIMARY_POSE_ID	6444	-
DOCK_PRIMARY_POSE_ID	7814	-
DOCK_PRIMARY_POSE_ID	8497	-
DOCK_PRIMARY_POSE_ID	9980	-
DOCK_PRIMARY_POSE_ID	10633	-
DOCK_PRIMARY_POSE_ID	13957	-
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_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLN104;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN91;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2ccccc2)n1N=Cc1ccccc1	-
DOCK_SCORE	-19.436800	-
DOCK_SCORE	-19.133900	-
DOCK_SCORE	-29.955800	-
DOCK_SCORE	-17.501100	-
DOCK_SCORE	-18.017800	-
DOCK_SCORE	-19.386800	-
DOCK_SCORE_INTER	-24.478500	-
DOCK_SCORE_INTER	-27.553800	-
DOCK_SCORE_INTER	-31.713200	-
DOCK_SCORE_INTER	-25.088900	-
DOCK_SCORE_INTER	-24.411600	-
DOCK_SCORE_INTER	-25.657100	-
DOCK_SCORE_INTER_KCAL	-5.846592	-
DOCK_SCORE_INTER_KCAL	-6.581115	-
DOCK_SCORE_INTER_KCAL	-7.574571	-
DOCK_SCORE_INTER_KCAL	-5.992383	-
DOCK_SCORE_INTER_KCAL	-5.830613	-
DOCK_SCORE_INTER_KCAL	-6.128096	-
DOCK_SCORE_INTER_NORM	-0.941479	-
DOCK_SCORE_INTER_NORM	-1.059760	-
DOCK_SCORE_INTER_NORM	-1.219740	-
DOCK_SCORE_INTER_NORM	-0.964958	-
DOCK_SCORE_INTER_NORM	-0.938909	-
DOCK_SCORE_INTER_NORM	-0.986813	-
DOCK_SCORE_INTRA	5.041700	-
DOCK_SCORE_INTRA	8.419900	-
DOCK_SCORE_INTRA	1.757340	-
DOCK_SCORE_INTRA	7.587770	-
DOCK_SCORE_INTRA	6.393860	-
DOCK_SCORE_INTRA	6.270340	-
DOCK_SCORE_INTRA_KCAL	1.204190	-
DOCK_SCORE_INTRA_KCAL	2.011059	-
DOCK_SCORE_INTRA_KCAL	0.419734	-
DOCK_SCORE_INTRA_KCAL	1.812309	-
DOCK_SCORE_INTRA_KCAL	1.527148	-
DOCK_SCORE_INTRA_KCAL	1.497646	-
DOCK_SCORE_INTRA_NORM	0.193912	-
DOCK_SCORE_INTRA_NORM	0.323842	-
DOCK_SCORE_INTRA_NORM	0.067590	-
DOCK_SCORE_INTRA_NORM	0.291837	-
DOCK_SCORE_INTRA_NORM	0.245918	-
DOCK_SCORE_INTRA_NORM	0.241167	-
DOCK_SCORE_KCAL	-4.642402	-
DOCK_SCORE_KCAL	-4.570055	-
DOCK_SCORE_KCAL	-7.154823	-
DOCK_SCORE_KCAL	-4.180068	-
DOCK_SCORE_KCAL	-4.303479	-
DOCK_SCORE_KCAL	-4.630460	-
DOCK_SCORE_NORM	-0.747567	-
DOCK_SCORE_NORM	-0.735920	-
DOCK_SCORE_NORM	-1.152150	-
DOCK_SCORE_NORM	-0.673121	-
DOCK_SCORE_NORM	-0.692992	-
DOCK_SCORE_NORM	-0.745646	-
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	0.000000	-
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_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_SOURCE_FILE	T10_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	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
DOCK_SOURCE_FORMULA	C18H16BrN3O3S	-
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	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_LOGP	3.898700	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_MW	434.315000	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_NAME	Z56902329	-
DOCK_SOURCE_NAME	Z56902329	-
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	90.340000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_SOURCE_TPSA	90.340000	-
DOCK_STRAIN_DELTA	39.917667	-
DOCK_STRAIN_DELTA	37.805674	-
DOCK_STRAIN_DELTA	36.863328	-
DOCK_STRAIN_DELTA	47.208154	-
DOCK_STRAIN_DELTA	47.649769	-
DOCK_STRAIN_DELTA	42.297492	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T13	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T21	-
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

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
T12	T12	selection_import_t12	1	1.8207036733733963	-19.1339	-	-	-	Best pose

T12 — T12 1 poses · report selection_import_t12

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
362	1.8207036733733963	-1.05976	-19.1339	4	16	-	-	-	-	-	-	no	geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.8	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

Z56902329

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