UCSF

ZINC49872110

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 36 No

Popular Name: 8-[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione 8-[4-[4-(4-chlorophenyl)piperazi…

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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) 4.50 8.73 -15.91 2 10 0 124 529.022 6 ↓
Mid Mid (pH 6-8) 4.01 7.47 -42.07 1 10 -1 127 528.014 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 0.403 0.37 Binding ≤ 1μM
AA2BR_MOUSE Q60614 Adenosine A2b Receptor, Mouse 0.351 0.37 Binding ≤ 1μM
AA2BR_MOUSE Q60614 Adenosine A2b Receptor, Mouse 0.351 0.37 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 0.403 0.37 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.13 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events

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

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