UCSF

ZINC12501629

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 11 No

Popular Name: N-1-Methylheptylformamide N-1-Methylheptylformamide

Find On: PubMed — Wikipedia — Google

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) 2.77 4.67 -7.25 1 2 0 29 157.257 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.62e-01 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 7000 0.66 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 0.73 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.67 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.81 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1G_HUMAN P00326 Alcohol Dehydrogenase Gamma Chain, Human 410 0.81 Binding ≤ 1μM
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 7000 0.66 Binding ≤ 10μM
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 1700 0.73 Binding ≤ 10μM
ADH1E_HORSE P00327 Alcohol Dehydrogenase E Chain, Horse 5400 0.67 Binding ≤ 10μM
ADH1G_HUMAN P00326 Alcohol Dehydrogenase Gamma Chain, Human 410 0.81 Binding ≤ 10μM
ADH1S_HORSE P00328 Alcohol Dehydrogenase S Chain, Horse 5400 0.67 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir metabolism
Ethanol oxidation

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