UCSF

ZINC13679637

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 No

Popular Name: 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)thioacetamide 2-(3,4-dimethoxyphenyl)-N-(3-imi…

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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) 1.96 8.32 -42.07 0 5 -1 49 318.422 8 ↓
Mid Mid (pH 6-8) 1.01 9.13 -47.62 2 5 1 50 320.438 9 ↓
Mid Mid (pH 6-8) 1.96 8.8 -50.87 1 5 0 50 319.43 8 ↓
Mid Mid (pH 6-8) 1.96 9.04 -20.18 1 5 0 50 319.43 8 ↓
Mid Mid (pH 6-8) 1.01 8.62 -18.23 1 5 0 48 319.43 9 ↓
Lo Low (pH 4.5-6) 1.96 9.52 -47.81 2 5 1 52 320.438 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 390 0.41 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 390 0.41 Binding ≤ 10μM

Rings

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

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