UCSF

ZINC13763656

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 22 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) 2.36 9.7 -15.03 0 5 0 58 314.728 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATG-1-E Cathepsin G (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 230 0.42 Binding ≤ 1μM
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 230 0.42 Binding ≤ 10μM
CATG_HUMAN P08311 Cathepsin G, Human 3000 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Degradation of the extracellular matrix
Metabolism of Angiotensinogen to Angiotensins
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l

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