UCSF

ZINC13679591

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 No

Popular Name: 3-[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]-1-(3-imidazol-1-ylpropyl)thiourea 3-[(1R,4R,5S)-5-bicyclo[2.2.1]he…

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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) 1.75 8.88 -15.27 2 4 0 42 276.409 7 ↓
Mid Mid (pH 6-8) 1.75 9.39 -43.75 3 4 1 43 277.417 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 3660 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 3660 0.40 Binding ≤ 10μM

Rings

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