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Target
Polyketide synthase Pks13
Ligand
BDBM50582178
Substrate
n/a
Meas. Tech.
ChEMBL_2153510 (CHEMBL5038057)
IC50
1200±n/a nM
Citation
 Wilson, C; Ray, P; Zuccotto, F; Hernandez, J; Aggarwal, A; Mackenzie, C; Caldwell, N; Taylor, M; Huggett, M; Mathieson, M; Murugesan, D; Smith, A; Davis, S; Cocco, M; Parai, MK; Acharya, A; Tamaki, F; Scullion, P; Epemolu, O; Riley, J; Stojanovski, L; Lopez-Román, EM; Torres-Gómez, PA; Toledo, AM; Guijarro-Lopez, L; Camino, I; Engelhart, CA; Schnappinger, D; Massoudi, LM; Lenaerts, A; Robertson, GT; Walpole, C; Matthews, D; Floyd, D; Sacchettini, JC; Read, KD; Encinas, L; Bates, RH; Green, SR; Wyatt, PG Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target. J Med Chem 65:409-423 (2022) [PubMed]  Article 
Target
Name:
Polyketide synthase Pks13
Synonyms:
Polyketide synthase Pks13 | pks13
Type:
PROTEIN
Mol. Mass.:
186367.25
Organism:
Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Description:
ChEMBL_117544
Residue:
1733
Sequence:
MADVAESQENAPAERAELTVPEMRQWLRNWVGKAVGKAPDSIDESVPMVELGLSSRDAVAMAADIEDLTGVTLSVAVAFAHPTIESLATRIIEGEPETDLAGDDAEDWSRTGPAERVDIAIVGLSTRFPGEMNTPEQTWQALLEGRDGITDLPDGRWSEFLEEPRLAARVAGARTRGGYLKDIKGFDSEFFAVAKTEADNIDPQQRMALELTWEALEHARIPASSLRGQAVGVYIGSSTNDYSFLAVSDPTVAHPYAITGTSSSIIANRVSYFYDFHGPSVTIDTACSSSLVAIHQGVQALRNGEADVVVAGGVNALITPMVTLGFDEIGAVLAPDGRIKSFSADADGYTRSEGGGMLVLKRVDDARRDGDAILAVIAGSAVNHDGRSNGLIAPNQDAQADVLRRAYKDAGIDPRTVDYIEAHGTGTILGDPIEAEALGRVVGRGRPADRPALLGAVKTNVGHLESAAGAASMAKVVLALQHDKLPPSINFAGPSPYIDFDAMRLKMITTPTDWPRYGGYALAGVSSFGFGGANAHVVVREVLPRDVVEKEPEPEPEPKAAAEPAEAPTLAGHALRFDEFGNIITDSAVAEEPEPELPGVTEEALRLKEAALEELAAQEVTAPLVPLAVSAFLTSRKKAAAAELADWMQSPEGQASSLESIGRSLSRRNHGRSRAVVLAHDHDEAIKGLRAVAAGKQAPNVFSVDGPVTTGPVWVLAGFGAQHRKMGKSLYLRNEVFAAWIEKVDALVQDELGYSVLELILDDAQDYGIETTQVTIFAIQIALGELLRHHGAKPAAVIGQSLGEAASAYFAGGLSLRDATRAICSRSHLMGEGEAMLFGEYIRLMALVEYSADEIREVFSDFPDLEVCVYAAPTQTVIGGPPEQVDAILARAEAEGKFARKFATKGASHTSQMDPLLGELTAELQGIKPTSPTCGIFSTVHEGRYIKPGGEPIHDVEYWKKGLRHSVYFTHGIRNAVDSGHTTFLELAPNPVALMQVALTTADAGLHDAQLIPTLARKQDEVSSMVSTMAQLYVYGHDLDIRTLFSRASGPQDYANIPPTRFKRKEHWLPAHFSGDGSTYMPGTHVALPDGRHVWEYAPRDGNVDLAALVRAAAAHVLPDAQLTAAEQRAVPGDGARLVTTMTRHPGGASVQVHARIDESFTLVYDALVSRAGSESVLPTAVGAATAIAVADGAPVAPETPAEDADAETLSDSLTTRYMPSGMTRWSPDSGETIAERLGLIVGSAMGYEPEDLPWEVPLIELGLDSLMAVRIKNRVEYDFDLPPIQLTAVRDANLYNVEKLIEYAVEHRDEVQQLHEHQKTQTAEEIARAQAELLHGKVGKTEPVDSEAGVALPSPQNGEQPNPTGPALNVDVPPRDAAERVTFATWAIVTGKSPGGIFNELPRLDDEAAAKIAQRLSERAEGPITAEDVLTSSNIEALADKVRTYLEAGQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ
  
Inhibitor
Name:
BDBM50582178
Synonyms:
CHEMBL5086229
Type:
Small organic molecule
Emp. Form.:
C22H22F2N2O4
Mol. Mass.:
416.4179
SMILES:
CNC(=O)c1c(oc2ccc(O)c(CN3CCCC(F)(F)C3)c12)-c1ccc(O)cc1
Structure:
Search PDB for entries with ligand similarity: