UCSF

ZINC27548087

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 43 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) 5.89 8.4 -50.6 6 11 1 150 612.877 19
Hi High (pH 8-9.5) 5.89 5.86 -12.93 5 11 0 149 611.869 19

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 300 0.21 Binding ≤ 10μM
ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_BOVIN P80209 Cathepsin D, Bovin 300 0.21 Binding ≤ 1μM
ECE1_RAT P42893 Endothelin-converting Enzyme 1, Rat 7.8 0.26 Binding ≤ 1μM
CATD_BOVIN P80209 Cathepsin D, Bovin 300 0.21 Binding ≤ 10μM
ECE1_RAT P42893 Endothelin-converting Enzyme 1, Rat 7.8 0.26 Binding ≤ 10μM

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