UCSF

ZINC13679598

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 No

Popular Name: 3-(3-imidazol-1-ylpropyl)-1-(4-methylsulfanylphenyl)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) 1.74 10.05 -45.05 3 4 1 43 307.468 8 ↓
Mid Mid (pH 6-8) 1.74 9.54 -16.43 2 4 0 42 306.46 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 1660 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 1660 0.40 Binding ≤ 10μM

Rings

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

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