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 | Benzbromarone Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 2333 | ||||
| Docking Score | -8.337 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C17H12Br2O3 | ||||
| Molecular Weight | 424.1 | ||||
| Canonical SMILES |
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
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| InChI |
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
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| InChIKey | WHQCHUCQKNIQEC-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 5.7 | Rotatable Bond Count | 3 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 3 | ||
| Xenobiotic Name | Cyclic adenosine monophosphate Drug Info | ||||
| Xenobiotic Type | Investigative Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 6076 | ||||
| Docking Score | -7.957 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C10H12N5O6P | ||||
| Molecular Weight | 329.21 | ||||
| Canonical SMILES |
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O
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| InChI |
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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| InChIKey | IVOMOUWHDPKRLL-KQYNXXCUSA-N | ||||
| Pharmaceutical Properties | Xlogp | -2.6 | Rotatable Bond Count | 1 | |
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 10 | ||
| Xenobiotic Name | Floxuridine Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 5790 | ||||
| Docking Score | -7.844 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C9H11FN2O5 | ||||
| Molecular Weight | 246.19 | ||||
| Canonical SMILES |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O
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| InChI |
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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| InChIKey | ODKNJVUHOIMIIZ-RRKCRQDMSA-N | ||||
| Pharmaceutical Properties | Xlogp | -1.2 | Rotatable Bond Count | 2 | |
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 6 | ||
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