UCSF

ZINC06749231

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 22nd, 2006 26 Yes

Popular Name: 8-(p-tolyl)-N-(2-pyridyl)-7,9-diazabicyclo[5.3.0]deca-8,10-diene-10-carboxamide 8-(p-tolyl)-N-(2-pyridyl)-7,9-di…

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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) 4.12 10.78 -13.93 1 5 0 60 346.434 3 ↓
Mid Mid (pH 6-8) 4.12 11.26 -32.77 2 5 1 61 347.442 3 ↓
Lo Low (pH 4.5-6) 4.12 10.54 -26.35 2 5 1 61 347.442 3 ↓
Lo Low (pH 4.5-6) 4.12 11.03 -77.24 3 5 2 62 348.45 3 ↓

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 2512 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3162 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7943 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2511.88643 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3162.27766 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7943.28235 0.27 Functional ≤ 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.