UCSF

ZINC13679644

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide N-(3-imidazol-1-ylpropyl)-1-(4-m…

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) 2.61 9.33 -44.33 0 4 -1 39 314.434 7 ↓
Mid Mid (pH 6-8) 1.66 10.34 -41.72 2 4 1 40 316.45 8 ↓
Mid Mid (pH 6-8) 2.61 10.15 -23.37 1 4 0 41 315.442 7 ↓
Mid Mid (pH 6-8) 2.61 9.81 -51.36 1 4 0 41 315.442 7 ↓
Mid Mid (pH 6-8) 2.61 10.63 -51.77 2 4 1 42 316.45 7 ↓
Mid Mid (pH 6-8) 1.66 9.85 -12.44 1 4 0 39 315.442 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 400 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 400 0.41 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 400 0.41 Binding ≤ 10μM

Rings

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

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