UCSF

ZINC13130213

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 16 Yes

Popular Name: 4-(1,3-benzothiazol-2-yl)phenol 4-(1,3-benzothiazol-2-yl)phenol

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CAS Number: 6265-55-0

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) 3.81 4.95 -8.57 1 2 0 33 227.288 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 226 - 228 Enamine Building Blocks
MP 226...228 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-8-F Tyrosinase (cluster #8 Of 8), Fungal Fungi 567 0.55 Binding ≤ 10μM
Z80244-2-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other Other 400 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 567 0.55 Binding ≤ 1μM
TYRO_AGABI O42713 Tyrosinase, Agabi 1140 0.52 Binding ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 140 0.60 Functional ≤ 10μM

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