MRS2500
SMILES | CNc1nc(I)nc2c1ncn2[C@H]1C[C@@H]([C@]2([C@@H]1C2)COP(=O)(O)O)OP(=O)(O)O |
InChIKey | NMVWLEUONAKGCD-SMWKGLLFSA-N |
Chemical properties
Hydrogen bond acceptors | 9 |
Hydrogen bond donors | 5 |
Rotatable bonds | 7 |
Molecular weight (Da) | 561.0 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Structure pdb | 4XNW |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKd | 5.9 | 6.1 | 6.3 | Guide to Pharmacology |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.8 | 6.7 | 7.6 | Guide to Pharmacology |
M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.6 | 5.6 | 5.6 | Guide to Pharmacology |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.43 | 5.97 | 6.33 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.07 | 5.07 | 5.07 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 5.76 | 5.76 | 5.76 | PDSP Ki database |
M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 5.58 | 5.58 | 5.58 | PDSP Ki database |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 8.29 | 8.29 | 8.29 | Drug Central |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 8.21 | 8.21 | 8.21 | Drug Central |
M2 | ACM2 | Rat | Acetylcholine (muscarinic) | A | pKi | 8.25 | 8.25 | 8.25 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M2 | ACM2 | Pig | Acetylcholine (muscarinic) | A | pEC50 | 6.88 | 6.88 | 6.89 | ChEMBL |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | Potency | 4.6 | 4.67 | 4.75 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pIC50 | 5.7 | 5.91 | 6.11 | ChEMBL |
M2 | ACM2 | Pig | Acetylcholine (muscarinic) | A | pEC50 | 8.16 | 8.16 | 8.16 | Drug Central |
TSH | TSHR | Human | Glycoprotein hormone | A | Potency | 5.2 | 5.2 | 5.2 | ChEMBL |