UCSF

ZINC03996027

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 27 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) 2.06 -2.74 -56.41 1 7 1 79 398.549 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-3-E Alpha-chymotrypsin (cluster #3 Of 4), Eukaryotic Eukaryotes 4200 0.28 Binding ≤ 10μM
ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 670 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 0.31 0.49 Binding ≤ 1μM
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 4200 0.28 Binding ≤ 10μM
ELNE_HUMAN P08246 Leukocyte Elastase, Human 0.31 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix

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