UCSF

ZINC27426880

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 34 Yes

Popular Name: (2S)-2-[[(2R)-2-amino-3-methyl-butanoyl]amino]-N-[(1S)-1-benzyl-2-(benzylamino)-2-oxo-ethyl]-4-methy (2S)-2-[[(2R)-2-amino-3-methyl-b…

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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) 2.45 7.65 -47.01 6 7 1 115 467.634 12 ↓
Hi High (pH 8-9.5) 2.45 7.33 -10.76 5 7 0 113 466.626 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 2000 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Basigin interactions
Collagen degradation
Degradation of the extracellular matrix
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l

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