| Compound Info | |||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||||
|
NAs.002385 | 4 |
|
665.446 | |||||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1 |
| InChI Key | BOPGDPNILDQYTO-CGXMUHRRSA-N |
| SMILES | NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1 |
| Molecular Formula | C21H29N7O14P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -2.686 | Computed by RDKit |
| Heavy Atom Count | 44 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 18 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 317.620 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Alcohol dehydrogenase alpha chain | Ki | = | 400.0 | nM | Inhibition constant against mammalian liver alcohol dehydrogenase (ADH) | CHEMBL1127319 |
| Glutamate dehydrogenase | Ki | = | 3400.0 | nM | Inhibition constant against mammalian glutamate dehydrogenase (GDH) | CHEMBL1127319 |
| Choline acetylase | Ki | nM | Compound was tested for inhibition of choline acetyltransferase isolated from squid head ganglia; No inhibition at 10e-4 M | CHEMBL1121773 | ||
| Estradiol 17-beta-dehydrogenase 1 | K app | = | 0.025 | min-1 | Tested by protection experiments to demonstrate the inactivation of estradiol dehydrogenase and the kinetic parameter Kapp was reported at a concentration of 20 uM | CHEMBL1125169 |
| Inosine-5'-monophosphate dehydrogenase 2 | Kii | = | 120.0 | uM | Inhibitory binding constant was determined against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II) from intercept of Michaelis-Menten plot | CHEMBL1128279 |
| Inosine-5'-monophosphate dehydrogenase 2 | Kis | = | 175.0 | uM | Inhibitory binding constant was determined against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II) from slope of Michaelis-Menten plot | CHEMBL1128279 |
| Ketopantoate reductase | Kd | = | 66000.0 | nM | Binding affinity to Escherichia coli KPR | CHEMBL1145346 |
| Ketopantoate reductase | Km | = | 750000.0 | nM | Inhibition of Escherichia coli KPR | CHEMBL1145346 |