Detail Information of Xenobiotics-driven Alterations in 3D Complexes
| General Information of Drug Transporter (DT) | |||||
|---|---|---|---|---|---|
| DT ID | DTD0016 Transporter Info | ||||
| Gene Name | ABCC5 | ||||
| Transporter Name | Multidrug resistance-associated protein 5 | ||||
| Gene ID | |||||
| UniProt ID | |||||
| Xenobiotics-driven Alterations in 3D Complexes (XSV) of This DT | |||||
| Xenobiotic Name | Sulfinpyrazone Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5342 | ||||
| Docking Score | -9.832 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C23H20N2O3S | ||||
| Molecular Weight | 404.5 | ||||
| Canonical SMILES |
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4
|
||||
| InChI |
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
|
||||
| InChIKey | MBGGBVCUIVRRBF-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 2.3 | Rotatable Bond Count | 6 | |
| Hydrogen Bond Donor Count | 0 | Hydrogen Bond Acceptor Count | 4 | ||
| Xenobiotic Name | Trequinsin Drug Info | ||||
| Xenobiotic Type | Discontinued Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5537 | ||||
| Docking Score | -9.746 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C24H27N3O3 | ||||
| Molecular Weight | 405.5 | ||||
| Canonical SMILES |
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C
|
||||
| InChI |
InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
|
||||
| InChIKey | MCMSJVMUSBZUCN-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 3.9 | Rotatable Bond Count | 3 | |
| Hydrogen Bond Donor Count | 0 | Hydrogen Bond Acceptor Count | 4 | ||
| Xenobiotic Name | Glibenclamide Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 3488 | ||||
| Docking Score | -9.626 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C23H28ClN3O5S | ||||
| Molecular Weight | 494 | ||||
| Canonical SMILES |
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
|
||||
| InChI |
InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
|
||||
| InChIKey | ZNNLBTZKUZBEKO-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 4.8 | Rotatable Bond Count | 8 | |
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 5 | ||
If you find any error in data or bug in web service, please kindly report it to Dr. Li and Dr. Fu.