UCSF

ZINC28219877

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 11 Yes

Popular Name: (1S)-2-amino-1-cycloheptyl-ethanol (1S)-2-amino-1-cycloheptyl-ethanol

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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) 1.27 0.92 -48.16 4 2 1 48 158.265 2 ↓
Hi High (pH 8-9.5) 1.27 0.55 -3.47 3 2 0 46 157.257 2 ↓

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 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 8000 0.65 Binding ≤ 10μM

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

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