Detail Information of Xenobiotics-driven Alterations in 3D Complexes
| General Information of Drug Transporter (DT) | |||||
|---|---|---|---|---|---|
| DT ID | DTD0007 Transporter Info | ||||
| Gene Name | SLC47A1 | ||||
| Transporter Name | Multidrug and toxin extrusion protein 1 | ||||
| Gene ID | |||||
| UniProt ID | |||||
| Xenobiotics-driven Alterations in 3D Complexes (XSV) of This DT | |||||
| Xenobiotic Name | Imipramine Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 3696 | ||||
| Docking Score | -8.39 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C19H24N2 | ||||
| Molecular Weight | 280.4 | ||||
| Canonical SMILES |
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
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| InChI |
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
|
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| InChIKey | BCGWQEUPMDMJNV-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 4.8 | Rotatable Bond Count | 4 | |
| Hydrogen Bond Donor Count | 0 | Hydrogen Bond Acceptor Count | 2 | ||
| Xenobiotic Name | Enalapril Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5388962 | ||||
| Docking Score | -8.184 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C20H28N2O5 | ||||
| Molecular Weight | 376.4 | ||||
| Canonical SMILES |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O
|
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| InChI |
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
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| InChIKey | GBXSMTUPTTWBMN-XIRDDKMYSA-N | ||||
| Pharmaceutical Properties | Xlogp | -0.1 | Rotatable Bond Count | 10 | |
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 6 | ||
| Xenobiotic Name | Levofloxacin Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 149096 | ||||
| Docking Score | -8.132 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C18H20FN3O4 | ||||
| Molecular Weight | 361.4 | ||||
| Canonical SMILES |
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
|
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| InChI |
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
|
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| InChIKey | GSDSWSVVBLHKDQ-JTQLQIEISA-N | ||||
| Pharmaceutical Properties | Xlogp | -0.4 | Rotatable Bond Count | 2 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 8 | ||
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