UCSF

ZINC13911809

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 29th, 2008 22 No

Popular Name: (2R,4R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-4-hydroxy-2-isobutyl-5-sulfanyl-pentanamide (2R,4R)-N-[(1S)-2,2-dimethyl-1-(…

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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) 2.18 2.85 -8.43 3 5 0 78 332.51 9 ↓

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 46 0.47 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3700 0.35 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 250 0.42 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 46 0.47 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 3700 0.35 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 250 0.42 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 46 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Basigin interactions
Collagen degradation
Degradation of the extracellular matrix
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Signaling by SCF-KIT

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

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