UCSF

ZINC13779480

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 10 No

Popular Name: N-(cyclohexylmethyl)formamide N-(cyclohexylmethyl)formamide

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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) 1.77 3.15 -8.82 1 2 0 29 141.214 2 ↓

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 3600 0.76 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.84 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5800 0.73 Binding ≤ 10μM
ADH4-1-E Alcohol Dehydrogenase Class II (cluster #1 Of 2), Eukaryotic Eukaryotes 7100 0.72 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 1000 0.84 Binding ≤ 1μM
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 3600 0.76 Binding ≤ 10μM
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 1000 0.84 Binding ≤ 10μM
ADH4_HUMAN P08319 Alcohol Dehydrogenase Class II, Human 7100 0.72 Binding ≤ 10μM
ADH1G_HUMAN P00326 Alcohol Dehydrogenase Gamma Chain, Human 5800 0.73 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Ethanol oxidation

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

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