UCSF

ZINC18119348

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2008 23 No

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

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Other Names:

MFCD01241449

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) 2.30 3.69 -7.42 2 6 0 88 315.373 4 ↓
Hi High (pH 8-9.5) 2.16 1.16 -37.87 1 6 -1 94 314.365 4 ↓
Hi High (pH 8-9.5) 1.60 1.2 -37.78 1 6 -1 94 314.365 4 ↓
Mid Mid (pH 6-8) 2.30 4.15 -37.72 3 6 1 89 316.381 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 2500 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 2500 0.34 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.