UCSF

ZINC06003027

Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2006 32 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) 2.13 -2.29 -24.87 4 10 0 159 438.344 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2720 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CELA1_HUMAN Q9UNI1 Elastase 1, Human 2720 0.24 Binding ≤ 10μM

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