UCSF

ZINC08699423

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2007 12 Yes

Popular Name: 2-Amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride 2-Amino-1,2,3,4-tetrahydronaphth…

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CAS Numbers: 103030-73-5 , [103030-73-5]

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) 0.50 1.12 -43.6 4 2 1 48 164.228 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.08e+01 g/l DrugBank-experimental
Purity 95% Fluorochem

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 4600 0.62 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 9400 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 9400 0.59 Binding ≤ 10μM

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