UCSF

ZINC13126436

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 25 Yes

Popular Name: 2-amino-4-(4-hydroxy-3-methoxy-phenyl)-6-(4-oxo-1-cyclohexa-2,5-dienylidene)-1H-pyridine-3-carbonitr 2-amino-4-(4-hydroxy-3-methoxy-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) 2.70 3.2 -11.48 4 6 0 112 333.347 3 ↓
Ref Reference (pH 7) 2.75 4.73 -49.05 4 6 0 112 333.347 2 ↓

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 94 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 151 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 94 0.39 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 151 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 94 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 151 0.38 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

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