UCSF

ZINC09295557

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2007 20 Yes

Popular Name: 9-amino-N-(4-chlorophenyl)-7-thia-5-azabicyclo[4.3.0]nona-1,3,5,8-tetraene-8-carboxamide 9-amino-N-(4-chlorophenyl)-7-thi…

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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) 3.22 -3.42 -9.63 3 4 0 68 303.774 2 ↓
Lo Low (pH 4.5-6) 3.22 -3.34 -41.37 4 4 1 69 304.782 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 6900 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
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.