UCSF

ZINC13764122

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 No

Popular Name: (2R)-2-[benzyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenyl-propanehydroxamic (2R)-2-[benzyl-(4-methoxyphenyl)…

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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) 3.29 7.78 -25 2 7 0 96 440.521 9 ↓
Hi High (pH 8-9.5) 3.47 5.69 -50.48 1 7 -1 102 439.513 9 ↓
Hi High (pH 8-9.5) 3.29 8.99 -68.28 1 7 -1 99 439.513 9 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5455258; US5506242; US5552419; US5646167; WO1996000214A1; WO1996040101A1 IBM Patent Data

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 29 0.34 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 71 0.32 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 71 0.32 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

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