Structure of PDB 6x9j Chain A Binding Site BS05 |
| >6x9j Chain A (length=842) Species: 9606 (Homo sapiens)
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NRISWVGEAVKTDGKKSYYKKVCIDAETLEVGDCVSVIPDDSSKPLYLAR
VTALWEDSSNGQMFHAHWFCAGTDTVLGATSDPLELFLVDECEDMQLSYI
HSKVKVIYKAPSENWAMEGGMDPESLLEGDDGKTYFYQLWYDQDYARFES
PPKTQPTEDNKFKFCVSCARLAEMRQKEIPRVLEQLEDLDSRVLYYSATK
NGILYRVGDGVYLPPEAFTFNIKLSSPVKRPRKEPVDEDLYPEHYRKYSD
YIKGSNLDAPEPYRIGRIKEIFCPKKSNGRPNETDIKIRVNKFYRPENTH
KSTPASYHADINLLYWSDEEAVVDFKAVQGRCTVEYGEDLPECVQVYSMG
GPNRFYFLEAYNAKSKSFEDPPNHARKLPKLRTLDVFSGCGGLSEGFHQA
GISDTLWAIEMWDPAAQAFRLNNPGSTVFTEDCNILLKLVMAGETTNSRG
QRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYY
RPRFFLLENVRNFVSFKRSMVLKLTLRCLVRMGYQCTFGVLQAGQYGVAQ
TRRRAIILAAAPGEKLPLFPEPLHVFAPRACQLSVVVDDKKFVSNITRLS
SGPFRTITVRDTMSDLPEVRNGASALEISYNGEPQSWFQRQLRGAQYQPI
LRDHICKDMSALVAARMRHIPLAPGSDWRDLPNIEVRLSDGTMARKLRYT
HHDRKNGRSSSGALRGVCSCVEAGKACDPAARQFNTLIPWCLPHTGNRHN
HWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQG
FPDTYRLFGNILDKHRQVGNAVPPPLAKAIGLEIKLCMLAKA |
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| Ligand ID | X52 |
| InChI | InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3 |
| InChIKey | GQHBHKILJGTNGL-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N | | ACDLabs 12.01 | CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O | | CACTVS 3.385 | CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N |
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| Formula | C22 H28 N6 O2 S2 |
| Name | N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6x9j Chain D Residue 101
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