UCSF

ZINC05189121

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 25th, 2006 9 No

Popular Name: cycloheptanecarbaldehyde cycloheptanecarbaldehyde

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4277-29-6 , [4277-29-6]

Other Names:

MFCD03412495

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) 2.93 1.33 -4.59 0 1 0 17 126.199 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID US4105791 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNMT-2-E Phenylethanolamine N-methyltransferase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 8000 0.79 Binding ≤ 10μM

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