UCSF

ZINC13579578

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 12 Yes

Popular Name: 7-Methyl-1,8-naphthyridin-4-ol 7-Methyl-1,8-naphthyridin-4-ol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1569-18-2 , 49655-73-4

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) 0.65 4.04 -14.7 1 3 0 46 160.176 0 ↓
Hi High (pH 8-9.5) 1.11 3.58 -38.88 0 3 -1 49 159.168 0 ↓
Lo Low (pH 4.5-6) 1.11 2.06 -31.24 2 3 1 47 161.184 0 ↓
Lo Low (pH 4.5-6) 1.11 2.06 -28.7 2 3 1 47 161.184 0 ↓
Lo Low (pH 4.5-6) 1.11 2.36 -92.91 3 3 2 49 162.192 0 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID WO1992007468A1 IBM Patent Data

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 7000 0.60 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 7000 0.60 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1800 0.67 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% )

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