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TargetPolyketide synthase Pks13
LigandBDBM50582193
Substrate/Competitorn/a
Meas. Tech.ChEMBL_2153510 (CHEMBL5038057)
IC50 490±n/a nM
Citation Wilson, CRay, PZuccotto, FHernandez, JAggarwal, AMackenzie, CCaldwell, NTaylor, MHuggett, MMathieson, MMurugesan, DSmith, ADavis, SCocco, MParai, MKAcharya, ATamaki, FScullion, PEpemolu, ORiley, JStojanovski, LLopez-Román, EMTorres-Gómez, PAToledo, AMGuijarro-Lopez, LCamino, IEngelhart, CASchnappinger, DMassoudi, LMLenaerts, ARobertson, GTWalpole, CMatthews, DFloyd, DSacchettini, JCRead, KDEncinas, LBates, RHGreen, SRWyatt, 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
More Info.:Get all data from this article,  Assay Method
 
Polyketide synthase Pks13
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:
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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BDBM50582193
n/a
NameBDBM50582193
Synonyms:CHEMBL5086988
TypeSmall organic molecule
Emp. Form.C23H22F2N2O5
Mol. Mass.444.428
SMILESCNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)-c1c(F)cc(O)cc1F |(36.94,-34.48,;36.47,-35.95,;34.96,-36.27,;33.93,-35.13,;34.49,-37.73,;35.4,-38.99,;34.6,-40.02,;33.01,-39.76,;31.68,-40.53,;30.34,-39.76,;30.35,-38.22,;29.01,-37.45,;31.68,-37.45,;31.67,-35.91,;30.34,-35.14,;28.94,-35.78,;27.9,-34.63,;28.66,-33.3,;29.06,-31.8,;27.57,-31.41,;27.17,-32.9,;30.17,-33.61,;33.01,-38.21,;36.93,-38.98,;37.7,-40.32,;36.93,-41.65,;39.24,-40.32,;40.01,-38.99,;41.55,-38.98,;39.23,-37.65,;37.69,-37.66,;37.39,-36.28,)|
Structure
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