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 | Pemetrexed Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 135410875 | ||||
| Docking Score | -7.687 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C20H21N5O6 | ||||
| Molecular Weight | 427.4 | ||||
| Canonical SMILES |
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
|
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| InChIKey | WBXPDJSOTKVWSJ-ZDUSSCGKSA-N | ||||
| Pharmaceutical Properties | Xlogp | 0.2 | Rotatable Bond Count | 9 | |
| Hydrogen Bond Donor Count | 6 | Hydrogen Bond Acceptor Count | 7 | ||
| Xenobiotic Name | Sildenafil Drug Info | ||||
| Xenobiotic Type | Approved Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 135398744 | ||||
| Docking Score | -7.45 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C22H30N6O4S | ||||
| Molecular Weight | 474.6 | ||||
| Canonical SMILES |
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
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| InChI |
InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
|
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| InChIKey | BNRNXUUZRGQAQC-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 1.5 | Rotatable Bond Count | 7 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 8 | ||
| Xenobiotic Name | 4-(2-Aminoethyl) benzenesulfonyl fluoride Drug Info | ||||
| Xenobiotic Type | Investigative Drug | ||||
| MOA | Inhibition | ||||
| PubChem CID | 1701 | ||||
| Docking Score | -7.08 kcal/mol | ||||
| EFMDA Details | EFMDA Info | ||||
| Xenobiotic Details | |||||
| Formula | C8H10FNO2S | ||||
| Molecular Weight | 203.24 | ||||
| Canonical SMILES |
C1=CC(=CC=C1CCN)S(=O)(=O)F
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| InChI |
InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
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| InChIKey | MGSKVZWGBWPBTF-UHFFFAOYSA-N | ||||
| Pharmaceutical Properties | Xlogp | 1.7 | Rotatable Bond Count | 3 | |
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 4 | ||
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