UCSF

ZINC36124080

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 36 No

Popular Name: 6-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidi 6-[4-[4-[(4-bromophenyl)methyl]p…

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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) 3.81 7.95 -18.31 1 9 0 100 572.485 5 ↓
Lo Low (pH 4.5-6) 3.81 10.17 -65.4 2 9 1 102 573.493 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 183 0.26 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 183 0.26 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1 0.35 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 183 0.26 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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