UCSF

ZINC13516868

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 11 Yes

Popular Name: 2,3,4,5-Tetrahydro-1H-benzo[c]azepine 2,3,4,5-Tetrahydro-1H-benzo[c]az…

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CAS Numbers: 17724-36-6 , 7216-22-0 , [17724-36-6] , [7216-22-0]

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) 2.01 5.12 -38.67 2 1 1 17 148.229 0 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 3340 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 3340 0.70 Binding ≤ 10μM

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