ZM-241385


SMILES Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
InChIKey PWTBZOIUWZOPFT-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 5
Molecular weight (Da) 337.1

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 4EIY 3EML 3PWH 3VG9 3VGA 5K2B 5UVI 5JTB 5NM4 6S0L 6JZH 6PS7 5IU4 5K2C 5NLX 6S0Q 7RM5 5K2D 5NM2 5VRA 5OLG 6WQA 6LPJ 6LPL 5K2A 6AQF 6MH8 6LPK 7T32
Ligand site mutations A2A A2B

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A1 AA1R Human Adenosine A pKi 6.1 6.35 6.6 Guide to Pharmacology
A2A AA2AR Human Adenosine A pKi 8.8 8.95 9.1 Guide to Pharmacology
A2B AA2BR Human Adenosine A pKi 6.8 7.5 8.2 Guide to Pharmacology
A3 AA3R Human Adenosine A pKi 6.13 6.13 6.13 Guide to Pharmacology
A2A AA2AR Rat Adenosine A pKi 6.28 8.56 9.05 ChEMBL
A1 AA1R Rat Adenosine A pKi 6.17 6.25 6.38 ChEMBL
A2B AA2BR Human Adenosine A pKi 7.18 7.33 7.71 ChEMBL
A3 AA3R Human Adenosine A pKi 6.06 6.14 6.52 ChEMBL
A2A AA2AR Human Adenosine A pKi 7.19 8.91 10.0 ChEMBL
A2A AA2AR Human Adenosine A pKd 7.99 9.12 9.69 ChEMBL
A1 AA1R Human Adenosine A pKi 5.69 6.38 6.75 ChEMBL
A1 AA1R Human Adenosine A pKd 6.61 6.61 6.61 ChEMBL
A2A AA2AR Human Adenosine A pKi 8.85 8.93 9.1 PDSP Ki database
A2B AA2BR Human Adenosine A pKi 7.3 7.46 7.51 PDSP Ki database
A3 AA3R Human Adenosine A pKi 5.0 6.05 6.57 PDSP Ki database
A1 AA1R Human Adenosine A pKi 6.27 6.38 6.59 PDSP Ki database
A2A AA2AR Rat Adenosine A pKi 5.69 7.61 9.52 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
A2B AA2BR Human Adenosine A pIC50 7.02 7.21 7.32 ChEMBL
A2A AA2AR Human Adenosine A pIC50 7.09 8.09 9.17 ChEMBL