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Target
Choline trimethylamine-lyase
Ligand
BDBM50557957
Substrate
n/a
Meas. Tech.
ChEMBL_2060801 (CHEMBL4716054)
IC50
2400±n/a nM
Citation
 Gabr, MT; Machalz, D; Pach, S; Wolber, G A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota. RSC Med Chem 11:1402-1412 (2020) [PubMed]  Article
Target
Name:
Choline trimethylamine-lyase
Synonyms:
4.3.99.4 | CUTC_OLEA2 | Choline TMA-lyase | Choline trimethylamine-lyase | Choline utilization protein C | GRE CutC | Glycyl radical enzyme CutC | cutC
Type:
PROTEIN
Mol. Mass.:
94625.70
Organism:
Desulfovibrio alaskensis (strain ATCC BAA 1058 / DSM 17464 / G20)(Desulfovibrio desulfuricans (strain G20))
Description:
ChEMBL_120192
Residue:
846
Sequence:
MDLQDFSHKLAEATKNLTPAERASLKKIFEGVSAEVFSQPAPVSAVATGAESGIPDGPTPRHVKLKENFLKQVPSITVQRAVAITKIAKENPGLPKPLLRAKTFRYCCETAPLVIQDHELIVGSPNGAPRAGAFSPEVAWRWLQDELDTIGSRPQDPFYISEEDKKVLREEVFPFWQNKSVDEFCEGQYREADLWEMSGESFVSDCSYHAVNGGGDSNPGYDVILMKKGMLDIQREAREKLEQLDYANPEDIDKIYFYKSVIETAEGVMIYARRLSAYAAELAARETDPRRKAELQKISEVNARVPAHAPSNFWEAIQAVWTVESLLVVEENQTGMSIGRVDQYMYPFYRADIDSGRLTEYEAFDLAGCMLVKMSEMMWITSEGASKFFAGYQPFVNMCVGGVTREGHDATNDLTYMLMDAVRHVRIYQPTLATRVHNKSPQKYLKKIVDVIRSGMGFPAVHFDDAHIKMMLAKGVSIEDARDYCLMGCVEPQKSGRLYQWTSTGYTQWPICIELVLNHGVPLWYGKKVTPDMGDLSQYDTYEKFEAAVKEQIRWITKNTSVATVISQRAHRELAPKPLMSLMYEGCMESGRDVSAGGAMYNFGPGVVWSGLATYVDSMAAIKKLVYDDRKYTLAQLNEALKADFAGYDQILADCLAAPKYGNDDDYADMIAADLVHFTETEHRKYKTLYSVLSHGTLSISNNTPFGQLLGASANGRRAWMPLSDGISPTQGADYKGPTAIIKSVSKMANDNMNIGMVHNFKLMSGLLDTPEGENGLITLIRTACMLGNGEMQFNYLDNELLLDAQKHPEKYRDLVVRVAGYSAFFVELCKDVQDEIISRTMLHGF
  
Inhibitor
Name:
BDBM50557957
Synonyms:
CHEMBL4781605
Type:
Small organic molecule
Emp. Form.:
C17H20FN3O2
Mol. Mass.:
317.358
SMILES:
Fc1ccc2oc(CN3CCC(CC3)C(=O)NC3CC3)nc2c1
Structure:
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