UCSF

ZINC64539322

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 33 Yes

Popular Name: 3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-1-carbonyl)benzimidazol-2-yl]benzamide 3-cyano-N-[1-(3-methoxypropyl)-6…

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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) 2.72 12.09 -17.56 1 8 0 103 445.523 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 17 0.33 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 17 0.33 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 85 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
NGF-independant TRKA activation

Rings

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

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