UCSF

ZINC01733926

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 10 No

Popular Name: N-Benzylformamide N-Benzylformamide

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CAS Number: 6343-54-0

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) 0.93 1.12 -41.03 2 2 1 34 136.174 2 ↓
Mid Mid (pH 6-8) 0.93 -0.6 -8.69 1 2 0 33 135.166 2 ↓
Mid Mid (pH 6-8) 0.93 -0.46 -7.88 1 2 0 33 135.166 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 60-61? Alfa-Aesar
Melting_Point 60-61° Alfa-Aesar
MP 62 TCI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADH1B-2-E Alcohol Dehydrogenase Beta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 330 0.91 Binding ≤ 10μM
ADH1E-1-E Alcohol Dehydrogenase E Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.86 Binding ≤ 10μM
ADH1G-2-E Alcohol Dehydrogenase Gamma Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
ADH1S-1-E Alcohol Dehydrogenase S Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 330 0.91 Binding ≤ 1μM
ADH1E_HORSE P00327 Alcohol Dehydrogenase E Chain, Horse 740 0.86 Binding ≤ 1μM
ADH1S_HORSE P00328 Alcohol Dehydrogenase S Chain, Horse 740 0.86 Binding ≤ 1μM
ADH1B_HUMAN P00325 Alcohol Dehydrogenase Beta Chain, Human 330 0.91 Binding ≤ 10μM
ADH1E_HORSE P00327 Alcohol Dehydrogenase E Chain, Horse 740 0.86 Binding ≤ 10μM
ADH1G_HUMAN P00326 Alcohol Dehydrogenase Gamma Chain, Human 4900 0.74 Binding ≤ 10μM
ADH1S_HORSE P00328 Alcohol Dehydrogenase S Chain, Horse 740 0.86 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ethanol oxidation

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