UCSF

ZINC13679652

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide 1-(3,4-dimethoxyphenyl)-N-(3-imi…

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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) 2.20 9.47 -43.81 0 5 -1 49 344.46 8 ↓
Mid Mid (pH 6-8) 1.25 10.24 -43.33 2 5 1 50 346.476 9 ↓
Mid Mid (pH 6-8) 2.20 10.19 -18.89 1 5 0 50 345.468 8 ↓
Mid Mid (pH 6-8) 2.20 9.95 -51.21 1 5 0 50 345.468 8 ↓
Mid Mid (pH 6-8) 2.20 10.68 -47.06 2 5 1 52 346.476 8 ↓
Mid Mid (pH 6-8) 1.25 9.73 -15.47 1 5 0 48 345.468 9 ↓

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 90 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 90 0.41 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 90 0.41 Binding ≤ 10μM

Rings

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

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