| Reaction Details |
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 | Report a problem with these data |
| Target | Polyketide synthase Pks13 |
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| Ligand | BDBM50582173 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_2153510 (CHEMBL5038057) |
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| IC50 | 270±n/a nM |
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| 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 Chem65:409-423 (2022) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Polyketide synthase Pks13 |
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| Name: | Polyketide synthase Pks13 |
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| Synonyms: | Polyketide synthase Pks13 | pks13 |
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| Type: | PROTEIN |
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| Mol. Mass.: | 186367.25 |
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| Organism: | Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) |
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| Description: | ChEMBL_117544 |
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| Residue: | 1733 |
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| Sequence: | MADVAESQENAPAERAELTVPEMRQWLRNWVGKAVGKAPDSIDESVPMVELGLSSRDAVA
MAADIEDLTGVTLSVAVAFAHPTIESLATRIIEGEPETDLAGDDAEDWSRTGPAERVDIA
IVGLSTRFPGEMNTPEQTWQALLEGRDGITDLPDGRWSEFLEEPRLAARVAGARTRGGYL
KDIKGFDSEFFAVAKTEADNIDPQQRMALELTWEALEHARIPASSLRGQAVGVYIGSSTN
DYSFLAVSDPTVAHPYAITGTSSSIIANRVSYFYDFHGPSVTIDTACSSSLVAIHQGVQA
LRNGEADVVVAGGVNALITPMVTLGFDEIGAVLAPDGRIKSFSADADGYTRSEGGGMLVL
KRVDDARRDGDAILAVIAGSAVNHDGRSNGLIAPNQDAQADVLRRAYKDAGIDPRTVDYI
EAHGTGTILGDPIEAEALGRVVGRGRPADRPALLGAVKTNVGHLESAAGAASMAKVVLAL
QHDKLPPSINFAGPSPYIDFDAMRLKMITTPTDWPRYGGYALAGVSSFGFGGANAHVVVR
EVLPRDVVEKEPEPEPEPKAAAEPAEAPTLAGHALRFDEFGNIITDSAVAEEPEPELPGV
TEEALRLKEAALEELAAQEVTAPLVPLAVSAFLTSRKKAAAAELADWMQSPEGQASSLES
IGRSLSRRNHGRSRAVVLAHDHDEAIKGLRAVAAGKQAPNVFSVDGPVTTGPVWVLAGFG
AQHRKMGKSLYLRNEVFAAWIEKVDALVQDELGYSVLELILDDAQDYGIETTQVTIFAIQ
IALGELLRHHGAKPAAVIGQSLGEAASAYFAGGLSLRDATRAICSRSHLMGEGEAMLFGE
YIRLMALVEYSADEIREVFSDFPDLEVCVYAAPTQTVIGGPPEQVDAILARAEAEGKFAR
KFATKGASHTSQMDPLLGELTAELQGIKPTSPTCGIFSTVHEGRYIKPGGEPIHDVEYWK
KGLRHSVYFTHGIRNAVDSGHTTFLELAPNPVALMQVALTTADAGLHDAQLIPTLARKQD
EVSSMVSTMAQLYVYGHDLDIRTLFSRASGPQDYANIPPTRFKRKEHWLPAHFSGDGSTY
MPGTHVALPDGRHVWEYAPRDGNVDLAALVRAAAAHVLPDAQLTAAEQRAVPGDGARLVT
TMTRHPGGASVQVHARIDESFTLVYDALVSRAGSESVLPTAVGAATAIAVADGAPVAPET
PAEDADAETLSDSLTTRYMPSGMTRWSPDSGETIAERLGLIVGSAMGYEPEDLPWEVPLI
ELGLDSLMAVRIKNRVEYDFDLPPIQLTAVRDANLYNVEKLIEYAVEHRDEVQQLHEHQK
TQTAEEIARAQAELLHGKVGKTEPVDSEAGVALPSPQNGEQPNPTGPALNVDVPPRDAAE
RVTFATWAIVTGKSPGGIFNELPRLDDEAAAKIAQRLSERAEGPITAEDVLTSSNIEALA
DKVRTYLEAGQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGF
ERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDVRFVGLID
AVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLEELDDEGQVRFVLDAVSQ
SGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYMADRYHDDAIMFEPRYAVRQPD
GGWGEYVSDLEVVPIGGEHIQAIDEPIIAKVGEHMSRALGQIEADRTSEVGKQ
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| BDBM50582173 |
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| n/a |
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| Name | BDBM50582173 |
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| Synonyms: | CHEMBL5079632 |
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| Type | Small organic molecule |
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| Emp. Form. | C23H24N2O5 |
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| Mol. Mass. | 408.4471 |
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| SMILES | CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1ccc(O)cc1 |
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| Structure | 
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