UCSF

ZINC13797751

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 30 No

Popular Name: (3R)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)-2-thienyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboh (3R)-2-[[5-(2-methylsulfanylpyri…

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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) 2.71 5.84 -23.97 2 8 0 112 462.578 5 ↓
Hi High (pH 8-9.5) 2.71 7.04 -58.17 1 8 -1 115 461.57 5 ↓
Hi High (pH 8-9.5) 2.90 4.34 -50.78 1 8 -1 119 461.57 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.27 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 20 0.36 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2000 0.27 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 20 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
EGFR Transactivation by Gastrin

Rings

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

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