UCSF

ZINC13679650

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 25 No

Popular Name: N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclohexane-1-carbothioamide N-(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) 4.15 11.42 -16.27 1 4 0 41 357.523 7 ↓
Mid Mid (pH 6-8) 3.20 11.61 -40.74 2 4 1 40 358.531 8 ↓
Mid Mid (pH 6-8) 4.15 10.75 -41.43 0 4 -1 39 356.515 7 ↓
Mid Mid (pH 6-8) 4.15 11.9 -44.45 2 4 1 42 358.531 7 ↓
Mid Mid (pH 6-8) 4.15 11.23 -49.64 1 4 0 41 357.523 7 ↓
Mid Mid (pH 6-8) 3.19 11.09 -12.42 1 4 0 39 357.523 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 2220 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 2220 0.32 Binding ≤ 10μM

Rings

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

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