UCSF

ZINC08741242

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2007 23 No

Popular Name: 5-phenyl-5-[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione 5-phenyl-5-[2-(4-pyridinyl)ethyl…

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Other Names:

MFCD01241447

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) 1.14 0.98 -40.34 1 6 -1 94 308.317 4 ↓
Mid Mid (pH 6-8) 0.95 3.55 -9.43 2 6 0 88 309.325 4 ↓
Mid Mid (pH 6-8) 0.58 1.04 -40.63 1 6 -1 94 308.317 4 ↓
Mid Mid (pH 6-8) 0.58 1.05 -40.62 1 6 -1 94 308.317 4 ↓
Lo Low (pH 4.5-6) 0.95 4.01 -40.18 3 6 1 89 310.333 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP13-4-E Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic Eukaryotes 3600 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 3600 0.33 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

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

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