Detail Information of Xenobiotics-driven Alterations in 3D Complexes
| General Information of Drug Transporter (DT) | |||||
|---|---|---|---|---|---|
| DT ID | DTD0015 Transporter Info | ||||
| Gene Name | ABCC4 | ||||
| Transporter Name | Multidrug resistance-associated protein 4 | ||||
| Gene ID | |||||
| UniProt ID | |||||
| Xenobiotics-driven Alterations in 3D Complexes (XSV) of This DT | |||||
| Xenobiotic Name | Silymarin Drug Info | ||||
| Xenobiotic Type | Drug in Phase 4 Trial | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5213 | ||||
| Docking Score | -8.798 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C25H22O10 | ||||
| Molecular Weight | 482.4 | ||||
| Canonical SMILES |
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
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| InChI |
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
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| InChIKey | SEBFKMXJBCUCAI-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 2.4 | Rotatable Bond Count | 4 | |
| Hydrogen Bond Donor Count | 5 | Hydrogen Bond Acceptor Count | 10 | ||
| Xenobiotic Name | Sulindac Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 1548887 | ||||
| Docking Score | -8.718 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C20H17FO3S | ||||
| Molecular Weight | 356.4 | ||||
| Canonical SMILES |
CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
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| InChI |
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
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| InChIKey | MLKXDPUZXIRXEP-MFOYZWKCSA-N | ||||
| Pharmaceutical Properties | Xlogp | 3.4 | Rotatable Bond Count | 4 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 5 | ||
| Xenobiotic Name | Rimonabant Drug Info | ||||
| Xenobiotic Type | Drug Withdrawn | ||||
| MOA | Inhibition | ||||
| PubChem CID | 104850 | ||||
| Docking Score | -8.669 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C22H21Cl3N4O | ||||
| Molecular Weight | 463.8 | ||||
| Canonical SMILES |
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
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| InChI |
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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| InChIKey | JZCPYUJPEARBJL-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 6.5 | Rotatable Bond Count | 4 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 3 | ||
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