UCSF

ZINC12504119

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 12 No

Popular Name: N-Cyclopentyl-N-Cyclobutylformamide N-Cyclopentyl-N-Cyclobutylformamide

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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) 1.79 5.69 -5.48 0 2 0 20 167.252 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.45e+00 g/l DrugBank-experimental

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 360 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 360 0.75 Binding ≤ 1μM
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 360 0.75 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Ethanol oxidation

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