Structure of PDB 1z4u Chain A Binding Site BS01 |
| >1z4u Chain A (length=564)
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MSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNLVYSTTSRSASLRQ
KKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKS
KFGYGAKDVRSLSSRAVNHIRSVWKDLLEDTDTPIQTTIMAKNEVFCVQP
EKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQ
RVEFLVNTWKAKKCPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEA
RQAIRSLTERLYVGGPMTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKA
AAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAP
PGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTVPLARAAWET
ARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYG
ACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRV
WRHRARSVRAKLLSQGGRAAICGKYLFNWAVRTKLKLTPIPAASRLLLSG
WFVAGYSGGDIYHS |
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| Ligand ID | PH9 |
| InChI | InChI=1S/C26H28BrNO4/c27-21-3-1-2-4-23(21)32-20-7-5-16(6-8-20)12-22(24(29)30)28-25(31)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,17-19,22H,9-15H2,(H,28,31)(H,29,30)/t17-,18+,19-,22?,26+ |
| InChIKey | SJHUUZUNPUEALW-ZDXWGTOVSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | Brc5ccccc5Oc1ccc(cc1)CC(C(=O)O)NC(=O)C24CC3CC(CC(C2)C3)C4 | | CACTVS 3.341 | OC(=O)[C@@H](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4 | | OpenEye OEToolkits 1.5.0 | c1ccc(c(c1)Oc2ccc(cc2)CC(C(=O)O)NC(=O)C34CC5CC(C3)CC(C5)C4)Br | | CACTVS 3.341 | OC(=O)[CH](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4 |
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| Formula | C26 H28 Br N O4 |
| Name | (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 1z4u Chain A Residue 600
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