UCSF

ZINC36332083

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 39 No

Popular Name: ethyl ethyl

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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) 7.46 16.82 -18.84 2 7 0 108 533.713 17 ↓

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 6600 0.19 Binding ≤ 10μM
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 2700 0.20 Binding ≤ 10μM
CTRB-1-E Beta-chymotrypsin (cluster #1 Of 1), Eukaryotic Eukaryotes 8600 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRB_BOVIN P00767 Beta-chymotrypsin, Bovin 8600 0.18 Binding ≤ 10μM
CATG_HUMAN P08311 Cathepsin G, Human 6600 0.19 Binding ≤ 10μM
CEL2A_PIG P08419 Elastase 2A, Pig 2700 0.20 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.