Structure of PDB 7tys Chain E Binding Site BS03 |
| >7tys Chain E (length=1431) Species: 10034 (Cricetus cricetus)
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MPLAFCGTENHSAAYRVDQGVLNNGCFVDALNVVPHVFLLFITFPILFIG
WGSQSSKVHIHHSTWLHFPGHNLRWILTFILLFVLVCEIAEGILSDGVTE
SRHLHLYMPAGMAFMAAITSVVYYHNIETSNFPKLLIALLIYWTLAFITK
TIKFVKFYDHAIGFSQLRFCLTGLLVILYGMLLLVEVNVIRVRRYIFFKT
PREVKPPEDLQDLGVRFLQPFVNLLSKGTYWWMNAFIKTAHKKPIDLRAI
AKLPIAMRALTNYQRLCVAFDAQARKDTQSPQGARAIWRALCHAFGRRLI
LSSTFRILADLLGFAGPLCIFGIVDHLGKENHVFQPKTQFLGVYFVSSQE
FLGNAYVLAVLLFLALLLQRTFLQASYYVAIETGINLRGAIQTKIYNKIM
HMSTSNLSMGEMTAGQICNLVAIDTNQLMWFFFLCPNLWTMPVQIIVGVI
LLYYILGVSALIGAAVIILLAPVQYFVATKLSQAQRTTLEHSNERLKQTN
EMLRGMKLLKLYAWESIFCSRVEVTRRKEMTSLRAFAVYTSISIFMNTAI
PIAAVLITFVGHVSFFKESDLSPSVAFASLSLFHILVTPLFLLSSVVRST
VKALVSVQKLSEFLSSAEIREEQCNFCVQIIGGFFTWTPDGIPTLSNITI
RIPRGQLTMIVGQVGCGKSSLLLATLGEMQKVSGAVFWNSNSRGPVAYAS
QKPWLLNATVEENITFESPFNKQRYKMVIEACSLQPDIDILPHGDQTQIG
ERGINLSGGQRQRISVARALYQQTNVVFLDDPFSALDVHLSDHLMQAGIL
ELLRDDKRTVVLVTHKLQYLPHADWIIAMKDGTIQREGTLKDFQRSECQL
FEHWKSSVLHQRAKIPWRACTKYLSSAGILLLSLLVFSQLLKHMVLVAID
YWLAKWTDSALVDQSVYAMVFTLLCSLGIVLCLVTSVTVEWTGLKVAKRL
HRSLLNRIILAPMRFFETTPLGSILNRFSSDCNTIDQHIPSTLECLSRST
LLCVSALTVISYVTPVFLVALLPLAVVCYFIQKYFRVASRDLQQLDDTTQ
LPLVSHFAETVEGLTTIRAFRYEARFQQKLLEYTDSNNIASLFLTAANRW
LEVCMEYIGACVVLIAAATSISNSLHRELSAGLVGLGLTYALMVSNYLNW
MVRNLADMEIQLGAVKRIHALLKTEAESYEGLLAPSLIPKNWPDQGKIQI
QNLSVRYDSSLKPVLKHVNTLISPGQKIGICGRTGSGKSSFSLAFFRMVD
MFEGRIIIDGIDIAKLPLHTLRSRLSIILQDPVLFSGTIRFNLDPEKKCS
DSTLWEALEIAQLKLVVKALPGGLDAIITEGGENFSQGQRQLFCLARAFV
RKTSIFIMDEATASIDMATENILQKVVMTAFADRTVVTIAHRVHTILSAD
LVMVLKRGAILEFDKPETLLSQKDSVFASFV |
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| Ligand ID | BJX |
| InChI | InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 |
| InChIKey | FAEKWTJYAYMJKF-QHCPKHFHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3 | | ACDLabs 12.01 | C(CC(c1ccccc1N2CCCCC2)NC(Cc3ccc(c(c3)OCC)C(=O)O)=O)(C)C | | OpenEye OEToolkits 2.0.6 | CCOc1cc(ccc1C(=O)O)CC(=O)NC(CC(C)C)c2ccccc2N3CCCCC3 | | CACTVS 3.385 | CCOc1cc(CC(=O)N[CH](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O | | CACTVS 3.385 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O |
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| Formula | C27 H36 N2 O4 |
| Name | Repaglinide;
2-ethoxy-4-[2-({(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}amino)-2-oxoethyl]benzoic acid |
| ChEMBL | CHEMBL1272 |
| DrugBank | DB00912 |
| ZINC | ZINC000003798537
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| PDB chain | 7tys Chain E Residue 1602
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