UCSF

ZINC13472439

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 10 No

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) -1.13 2.76 -28.91 2 3 0 57 163.242 4
Hi High (pH 8-9.5) -1.13 3.31 -49.91 2 3 -1 57 162.234 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.83 Binding ≤ 10μM
CBPA1-1-E Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBPA1_BOVIN P00730 Carboxypeptidase A1, Bovin 1100 0.83 Binding ≤ 10μM

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

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