UCSF

ZINC26166616

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 15 Yes

Popular Name: (2S,3R)-3-imidazol-1-ylnonan-2-ol (2S,3R)-3-imidazol-1-ylnonan-2-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) 2.67 7.42 -32.83 2 3 1 39 211.329 7 ↓
Mid Mid (pH 6-8) 2.67 6.94 -6.58 1 3 0 38 210.321 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 700 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 700 0.57 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1800 0.54 Binding ≤ 10μM

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