UCSF

ZINC35308313

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2009 24 Yes

Popular Name: 4-(3,3-dimethylbutanoylamino)-3,5-difluoro-N-thiazol-2-yl-benzamide 4-(3,3-dimethylbutanoylamino)-3,…

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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 6.91 -16.47 2 5 0 71 353.394 5 ↓

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 410 0.37 Binding ≤ 10μM
AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 410 0.37 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5.9 0.48 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 260 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 410 0.37 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5.9 0.48 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 260 0.38 Binding ≤ 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.