UCSF

ZINC03870795

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 12 Yes

Popular Name: 2-amino-1-cyclooctyl-ethanol 2-amino-1-cyclooctyl-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) 1.77 1.04 -43.1 4 2 1 48 172.292 2 ↓
Hi High (pH 8-9.5) 1.77 0.59 -2.34 3 2 0 46 171.284 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 7000 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 8000 0.59 Binding ≤ 10μM

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