UCSF

ZINC26993018

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 18 Yes

Popular Name: 3-Bromo-4-(6-methyl-benzothiazol-2-yl)-phenylamine 3-Bromo-4-(6-methyl-benzothiazol…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.53 7.31 -10.53 2 2 0 39 319.227 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z80244-2-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.78 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 0.1 0.78 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.