UCSF

ZINC01687323

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 6 No

Popular Name: AI3-18803; BRN 1739276; Formamide, N-N-propyl-; Formamide, N-propyl- (8CI); LS-69534; N-Propylformamide; N-n-Propylformamide; NSC 5938 AI3-18803; BRN 1739276; Formamid…

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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) 0.36 0.53 -7.63 1 2 0 29 87.122 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 5600 1.23 Binding ≤ 10μM
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 1.23 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 1.17 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 1.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1A_HUMAN P07327 Alcohol Dehydrogenase Alpha Chain, Human 5600 1.23 Binding ≤ 10μM
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 5500 1.23 Binding ≤ 10μM
ADH1E_HORSE P00327 Alcohol Dehydrogenase E Chain, Horse 10000 1.17 Binding ≤ 10μM
ADH1S_HORSE P00328 Alcohol Dehydrogenase S Chain, Horse 10000 1.17 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.