UCSF

ZINC29565612

Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 45 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) 2.27 5.04 -18.05 5 13 0 184 654.827 17
Mid Mid (pH 6-8) 2.27 4.83 -49.29 6 13 1 188 655.835 17
Mid Mid (pH 6-8) 2.27 4.67 -52.1 4 13 -1 186 653.819 17

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.22 Binding ≤ 10μM
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_BOVIN P80209 Cathepsin D, Bovin 36 0.23 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 0.14 0.31 Binding ≤ 1μM
CATD_BOVIN P80209 Cathepsin D, Bovin 36 0.23 Binding ≤ 10μM
RENI_HUMAN P00797 Renin, Human 0.14 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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