UCSF

ZINC28827205

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 31 Yes

Popular Name: tert-butyl tert-butyl

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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) 0.71 0.1 -24.24 4 12 0 155 436.469 6 ↓

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 929 0.27 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 929 0.27 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 929 0.27 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 380 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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