UCSF

ZINC40900552

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 31 Yes

Popular Name: N-[(4-methoxyphenyl)-oxo-BLAHyl]benzamide N-[(4-methoxyphenyl)-oxo-BLAHyl]…

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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) 2.53 10.18 -18.31 1 9 0 103 412.409 4 ↓

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 355 0.29 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 355 0.29 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 587 0.28 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 4.54 0.38 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 355 0.29 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 587 0.28 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 4.54 0.38 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 36.3 0.34 Functional ≤ 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.