UCSF

ZINC27638522

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 20 No

Popular Name: DDMS DDMS

Find On: PubMed — Wikipedia — Google

CAS Number: 206052-03-1

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) 5.00 6.48 -38.9 0 4 -1 70 432.198 11 ↓
Lo Low (pH 4.5-6) 4.82 7.06 -16.5 1 4 0 63 433.206 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP4AA-2-E Cytochrome P450 4A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
CP4AE-2-E Cytochrome P450 4A3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP4AA_RAT P08516 Cytochrome P450 4A1, Rat 2000 0.40 Binding ≤ 10μM
CP4AE_RAT P20817 Cytochrome P450 4A3, Rat 2000 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Fatty acids
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)

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

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