UCSF

ZINC05138871

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 19 Yes

Popular Name: 2-(6-aminopurin-9-yl)octan-1-ol 2-(6-aminopurin-9-yl)octan-1-ol

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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) 2.61 5.54 -10.36 3 6 0 90 263.345 7 ↓
Lo Low (pH 4.5-6) 2.61 1.37 -29.8 4 6 1 91 264.353 7 ↓
Lo Low (pH 4.5-6) 2.61 5.8 -32.62 4 6 1 91 264.353 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 47 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 47 0.54 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 47 0.54 Binding ≤ 10μM

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