UCSF

ZINC05489319

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2006 26 Yes

Popular Name: 2-(dimethylBLAHyl)sulfanyl-1-(4-fluorophenyl)-ethanone 2-(dimethylBLAHyl)sulfanyl-1-(4-…

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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) 4.55 10.13 -12.68 1 5 0 72 366.421 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q3T905-1-E Carboxypeptidase B (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q3T905_HELZE Q3T905 Carboxypeptidase B, Helze 9000 0.27 Binding ≤ 10μM

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

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