UCSF

ZINC13779483

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 13 No

Popular Name: N,N-dicyclopentylformamide N,N-dicyclopentylformamide

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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) 2.53 6.57 -4.96 0 2 0 20 181.279 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0064878A1; EP0457195B1; EP0706532B1; EP0869126A1; US4074057; US4080505; US4217359; US4252943; US4585774; US5256624; US5284828; US5430022; US5656604; US5888972; US6013663; WO1995000537A1; WO1997047599A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1A-3-E Alcohol Dehydrogenase Alpha Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 7400 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 7400 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Ethanol oxidation

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