UCSF

ZINC00899531

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 12 Yes

Popular Name: 2-hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one 2-hydroxy-5-isopropyl-2,4,6-cycl…

Find On: PubMed — Wikipedia — Google

CAS Number: 672-76-4

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) 2.10 0.79 -11.15 1 2 0 37 164.204 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-3-F Tyrosinase (cluster #3 Of 8), Fungal Fungi 70 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 20 0.90 Binding ≤ 1μM
TYRO_AGABI O42713 Tyrosinase, Agabi 20 0.90 Binding ≤ 10μM

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