Structure of PDB 4khr Chain A Binding Site BS01 |
| >4khr Chain A (length=562)
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SMSYSWTGALVTPCAAEEQKLPINALSNSLLRHHNLVYSTTSRSACQRQK
KVTFDRLQVLDSHYQDVLKEVKAAASKVKANLLSVEEACSLTPPHSAKSK
YGYGAKDVRSHASRAVAHINSVWKDLLEDSVTPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSKLPLAVMGSSYGFQYSPGQR
VEFLVQAWKSKKTPMGFSYDTRCFDSTVTESDIRTEEAIYQCCDLDPQAR
VAIKSLTERLYVGGPLTNSRGENCGYRRCRASGVLTTSCGNTLTCYIKAR
AACRAAGLQDCTMLVYGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPP
GDPPQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMFAPTLWARMILMTHFFSVLIARDQLEQALDCEIYGA
CYSIEPLDLPPIIQRLHGLSAFSLHSYSPGEINRVAACLRKLGVPPLRAW
RHRARSVRARLLSRGGRAAICGKYLFNWAVRTKLKLTPIAAAGQLALSGW
FTAGYSGGDIYH |
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| Ligand ID | 1PV |
| InChI | InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33) |
| InChIKey | GDSKPIAEYNJODX-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C | | OpenEye OEToolkits 1.7.6 | B(c1ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O | | CACTVS 3.370 | CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5 |
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| Formula | C27 H25 B F2 N2 O6 S |
| Name | [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid;
GSK5852 |
| ChEMBL | CHEMBL3121193 |
| DrugBank | |
| ZINC |
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| PDB chain | 4khr Chain A Residue 604
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