UCSF

ZINC53312912

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 35 No

Popular Name: 6-[4-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methoxy-phenyl]-1,3-dimethyl-5H-pyrrolo[3,2 6-[4-[[3-(4-bromophenyl)-1,2,4-o…

Find On: PubMed — Wikipedia — Google

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) 4.95 8.11 -18.29 1 10 0 117 538.358 6 ↓

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 182 0.27 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 708 0.25 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 181.970086 0.27 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 707.945784 0.25 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 40.7380278 0.30 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 181.970086 0.27 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 707.945784 0.25 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 40.7380278 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

Rings

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

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