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 | Methotrexate Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 126941 | ||||
| Docking Score | -9.079 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C20H22N8O5 | ||||
| Molecular Weight | 454.4 | ||||
| Canonical SMILES |
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
|
||||
| InChI |
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
|
||||
| InChIKey | FBOZXECLQNJBKD-ZDUSSCGKSA-N | ||||
| Pharmaceutical Properties | Xlogp | -1.8 | Rotatable Bond Count | 9 | |
| Hydrogen Bond Donor Count | 5 | Hydrogen Bond Acceptor Count | 12 | ||
| Xenobiotic Name | Curcumin Drug Info | ||||
| Xenobiotic Type | Drug in Phase 3 Trial | ||||
| MOA | Inhibition | ||||
| PubChem CID | 969516 | ||||
| Docking Score | -8.656 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C21H20O6 | ||||
| Molecular Weight | 368.4 | ||||
| Canonical SMILES |
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
|
||||
| InChI |
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
|
||||
| InChIKey | VFLDPWHFBUODDF-FCXRPNKRSA-N | ||||
| Pharmaceutical Properties | Xlogp | 3.2 | Rotatable Bond Count | 8 | |
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 6 | ||
| Xenobiotic Name | Zaprinast Drug Info | ||||
| Xenobiotic Type | Discontinued Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 135399235 | ||||
| Docking Score | -8.654 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C13H13N5O2 | ||||
| Molecular Weight | 271.27 | ||||
| Canonical SMILES |
CCCOC1=CC=CC=C1C2=NC3=NNN=C3C(=O)N2
|
||||
| InChI |
InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
|
||||
| InChIKey | REZGGXNDEMKIQB-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 1.6 | Rotatable Bond Count | 4 | |
| Hydrogen Bond Donor Count | 2 | 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.