UCSF

ZINC00945066

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 27 No

Popular Name: 3-[[(2S)-3-methyl-2-phthalimido-butanoyl]amino]-1H-1,2,4-triazole-5-carboxylic-acid-methyl-ester 3-[[(2S)-3-methyl-2-phthalimido-…

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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) 1.15 0.4 -17.91 2 10 0 136 371.353 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ELNE-1-E Neutrophil Elastase (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 0.30 Binding ≤ 10μM
UROK-2-E Urokinase-type Plasminogen Activator (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ELNE_HUMAN P08246 Leukocyte Elastase, Human 1600 0.30 Binding ≤ 10μM
UROK_HUMAN P00749 Urokinase-type Plasminogen Activator, Human 2500 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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