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 | MK-571 Drug Info | ||||
| Xenobiotic Type | Discontinued Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5281888 | ||||
| Docking Score | -11.848 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C26H27ClN2O3S2 | ||||
| Molecular Weight | 515.1 | ||||
| Canonical SMILES |
CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O
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| InChI |
InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
|
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| InChIKey | AXUZQJFHDNNPFG-UXBLZVDNSA-N | ||||
| Pharmaceutical Properties | Xlogp | 5.3 | Rotatable Bond Count | 11 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 6 | ||
| Xenobiotic Name | Silymarin Drug Info | ||||
| Xenobiotic Type | Drug in Phase 4 Trial | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5213 | ||||
| Docking Score | -10.107 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 | Dipyridamole Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 3108 | ||||
| Docking Score | -9.955 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C24H40N8O4 | ||||
| Molecular Weight | 504.6 | ||||
| Canonical SMILES |
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
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| InChI |
InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
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| InChIKey | IZEKFCXSFNUWAM-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 0.7 | Rotatable Bond Count | 12 | |
| Hydrogen Bond Donor Count | 4 | Hydrogen Bond Acceptor Count | 12 | ||
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