UCSF

ZINC66156317

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 19 Yes

Popular Name: (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8H-imidazo[4,5-d][1,3]diazepin-8 (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(…

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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 -3.39 -16.76 3 8 0 112 266.257 2 ↓
Hi High (pH 8-9.5) -2.00 -2.86 -57.06 2 8 -1 115 265.249 2 ↓

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_HUMAN P00813 Adenosine Deaminase, Human 0.1 0.74 Binding ≤ 1μM
ADA_HUMAN P00813 Adenosine Deaminase, Human 0.1 0.74 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

Rings

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

No pre-computed analogs available. Try a structural similarity search.