UCSF

ZINC12533415

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 17th, 2008 20 No

Popular Name: 3-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)thiourea 3-(3-imidazol-1-ylpropyl)-1-(4-m…

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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) 1.36 8.32 -45.37 3 5 1 52 291.4 8 ↓
Mid Mid (pH 6-8) 1.36 7.81 -16.86 2 5 0 51 290.392 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 700 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 700 0.43 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 700 0.43 Binding ≤ 10μM

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

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