UCSF

ZINC12587586

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 18th, 2008 25 No

Popular Name: (NE)-N-[amino-[(4-methylquinazolin-2-yl)amino]methylene]-2-methylamino-benzamide (NE)-N-[amino-[(4-methylquinazol…

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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) 2.52 8.92 -53.79 3 7 -1 103 333.375 4 ↓
Lo Low (pH 4.5-6) 2.52 9.65 -13.55 4 7 0 105 334.383 4 ↓
Lo Low (pH 4.5-6) 2.52 8.93 -56.52 3 7 -1 103 333.375 4 ↓
Lo Low (pH 4.5-6) 2.52 9.22 -13.13 4 7 0 105 334.383 4 ↓

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 8800 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 8800 0.28 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.