UCSF

ZINC04822464

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 6th, 2006 20 Yes

Popular Name: 2-(2-amino-9-bromo-3,5,7-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-7-yl)-5-(hydroxymethyl)tetrahydro 2-(2-amino-9-bromo-3,5,7-triazab…

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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) -0.19 -3.05 -13.71 5 8 0 127 345.153 2 ↓
Lo Low (pH 4.5-6) -0.19 -2.78 -31.09 6 8 1 128 346.161 2 ↓
Lo Low (pH 4.5-6) -0.19 -7.18 -33.25 6 8 1 128 346.161 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 280 0.46 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 280 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine salvage

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