UCSF

ZINC13512456

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 No

Popular Name: 2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide 2-Cyano-3-hydroxy-N-(4-(trifluor…

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CAS Numbers: 108605-62-5 , 163451-81-8

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) 1.56 5.87 -35.17 1 4 -1 76 269.202 4 ↓
Ref Reference (pH 7) 2.30 5.7 -35.77 1 4 -1 76 269.202 3 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Target Dehydrogenase,Immunology & Inflammation Selleck Chemicals
Indications multiple sclerosis, immunosuppresive KeyOrganics Bioactives
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYRD-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PYRD_RAT Q63707 Dihydroorotate Dehydrogenase, Rat 13 0.58 Binding ≤ 1μM
PYRD_HUMAN Q02127 Dihydroorotate Dehydrogenase, Human 260 0.49 Binding ≤ 1μM
PYRD_MOUSE O35435 Dihydroorotate Dehydrogenase, Mouse 156 0.50 Binding ≤ 1μM
PYRD_RAT Q63707 Dihydroorotate Dehydrogenase, Rat 13 0.58 Binding ≤ 10μM
PYRD_HUMAN Q02127 Dihydroorotate Dehydrogenase, Human 260 0.49 Binding ≤ 10μM
PYRD_MOUSE O35435 Dihydroorotate Dehydrogenase, Mouse 156 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine biosynthesis

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