UCSF

ZINC13796950

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 23 No

Popular Name: (2S)-3-(4-fluorophenyl)-N-methyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-3-(4-fluorophenyl)-N-methyl…

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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) 1.74 3.57 -63.49 3 7 -1 96 354.412 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1997040031A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8900 0.31 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 100 0.43 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 100 0.43 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 8900 0.31 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
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.