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 | Furosemide Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 3440 | ||||
| Docking Score | -8.13 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C12H11ClN2O5S | ||||
| Molecular Weight | 330.74 | ||||
| Canonical SMILES |
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
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| InChI |
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
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| InChIKey | ZZUFCTLCJUWOSV-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 2 | Rotatable Bond Count | 5 | |
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 7 | ||
| Xenobiotic Name | Gabexate Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 3447 | ||||
| Docking Score | -8.111 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C16H23N3O4 | ||||
| Molecular Weight | 321.37 | ||||
| Canonical SMILES |
CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N
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| InChI |
InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
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| InChIKey | YKGYIDJEEQRWQH-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 1.4 | Rotatable Bond Count | 11 | |
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 5 | ||
| Xenobiotic Name | Mitoxantrone Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 4212 | ||||
| Docking Score | -8.107 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C22H28N4O6 | ||||
| Molecular Weight | 444.5 | ||||
| Canonical SMILES |
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
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| InChI |
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
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| InChIKey | KKZJGLLVHKMTCM-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 1 | Rotatable Bond Count | 12 | |
| Hydrogen Bond Donor Count | 8 | Hydrogen Bond Acceptor Count | 10 | ||
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