UCSF

ZINC13671358

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 Yes

Popular Name: (2S)-1-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)octan-2-ol (2S)-1-(4-aminopyrazolo[4,3-e]py…

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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) 2.00 4.97 -19.2 3 6 0 90 263.345 7 ↓
Lo Low (pH 4.5-6) 2.00 5.23 -34.09 4 6 1 91 264.353 7 ↓
Lo Low (pH 4.5-6) 2.00 0.87 -40.3 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 1 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1 0.66 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1 0.66 Binding ≤ 10μM

Rings

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