UCSF

ZINC20390276

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2008 24 Yes

Popular Name: ethyl 1-methyl-4-(phenethylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate ethyl 1-methyl-4-(phenethylamino…

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CAS Number: 160034-52-6

Other Names:

MFCD03102533

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) 2.57 8.95 -8.45 1 6 0 69 324.384 7 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 128 - 129 KeyOrganics

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 4300 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 4300 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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