UCSF

ZINC13679615

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 24 No

Popular Name: 3-(3-imidazol-1-ylpropyl)-1-(3,4,5-trimethoxyphenyl)thiourea 3-(3-imidazol-1-ylpropyl)-1-(3,4…

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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) 0.93 8.15 -49.98 3 7 1 71 351.452 10 ↓
Mid Mid (pH 6-8) 0.93 7.63 -20.44 2 7 0 70 350.444 10 ↓

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 340 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 340 0.38 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 340 0.38 Binding ≤ 10μM

Rings

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

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