UCSF

ZINC26831593

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 25 No

Popular Name: 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester 3-Pyridinecarboxylic acid, 1,4-d…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 71145-03-4 , 71145-03-4; 93468-89-4; 98791-67-4 , N/A

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) 3.35 8.37 -32.37 0 6 -1 90 355.292 4 ↓
Lo Low (pH 4.5-6) 4.10 9.29 -19.72 1 6 0 84 356.3 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 785 0.34 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2770 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 785 0.34 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 785 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2770 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.