Structure of PDB 8etr Chain A Binding Site BS02 |
| >8etr Chain A (length=471) Species: 9606 (Homo sapiens)
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KDYRKKYRKYVRSRFQCILNKRYTRLRLIKEHIKMELLFDPDEPVHTVVF
QGAAGIGKTILARKMMLDWASGTLYQDRFDYLFYIHCREVSLVTQRSLGD
LIMSCCPDPNPPIHKIVRKPSRILFLMDGFDELQGAFDEHIGPLCTDWQK
AERGDILLSSLIRKKLLPEASLLITTRPVALEKLQHLLDHPRHVEILGFS
EAKRKEYFFKYFSDEAQARAAFSLIQENEVLFTMCFIPLVCWIVCTGLKQ
QMESGKSLAQTSKTTTAVYVFFLSSLLCAHLWGLCSLAADGIWNQKILFE
ESDLRNHGLQKADVSAFLRMNLFQKEVKFYSFIHMTFQEFFAAMYYLLEE
SRDVTVLLENYGKFEKGYLIFVVRFLFGLVNQERSYLEKKLSCKISQQIR
LELLKWIEVKAKAKKLQIQPSQLELFYCLYEMQEEDFVQRAMDYFPKIEI
NLSTRMDHMVSSFCIENCHRV |
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| Ligand ID | WTN |
| InChI | InChI=1S/C20H25N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,21H,2-7,10-11H2,1H3,(H2,23,24,26)/t14-/m0/s1 |
| InChIKey | NDRARVKETDZHBS-AWEZNQCLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)OC1 | | CACTVS 3.385 | CN[CH]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35 | | ACDLabs 12.01 | O=C(Nc1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(COc12)NC | | CACTVS 3.385 | CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35 | | OpenEye OEToolkits 2.0.7 | CN[C@H]1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)OC1 |
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| Formula | C20 H25 N5 O4 S |
| Name | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide |
| ChEMBL | CHEMBL5219789 |
| DrugBank | |
| ZINC |
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| PDB chain | 8etr Chain A Residue 703
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