UCSF

ZINC13679646

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Substance Information

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

Popular Name: 1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclobutane-1-carbothioamide 1-(4-chlorophenyl)-N-(3-imidazol…

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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) 2.57 11.53 -11.15 1 3 0 30 333.888 7 ↓
Mid Mid (pH 6-8) 2.57 12.04 -39.32 2 3 1 31 334.896 7 ↓

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 4880 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 4880 0.34 Binding ≤ 10μM

Rings

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

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