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Target
Biotin carboxylase
Ligand
BDBM50528523
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
140±n/a nM
Citation
 Andrews, LD; Kane, TR; Dozzo, P; Haglund, CM; Hilderbrandt, DJ; Linsell, MS; Machajewski, T; McEnroe, G; Serio, AW; Wlasichuk, KB; Neau, DB; Pakhomova, S; Waldrop, GL; Sharp, M; Pogliano, J; Cirz, RT; Cohen, F Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase. J Med Chem 62:7489-7505 (2019) [PubMed]  Article 
Target
Name:
Biotin carboxylase
Synonyms:
6.3.4.14 | 6.4.1.2 | ACC | ACCC_PSEAE | Acetyl-CoA carboxylase subunit A | Biotin carboxylase | accC | fabG | fabG
Type:
PROTEIN
Mol. Mass.:
48885.33
Organism:
Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
Description:
ChEMBL_118971
Residue:
449
Sequence:
MLEKVLIANRGEIALRILRACKELGIKTVAVHSTADRELMHLSLADESVCIGPAPATQSYLQIPAIIAAAEVTGATAIHPGYGFLAENADFAEQIERSGFTFVGPTAEVIRLMGDKVSAKDAMKRAGVPTVPGSDGPLPEDEETALAIAREVGYPVIIKAAGGGGGRGMRVVYDESELIKSAKLTRTEAGAAFGNPMVYLEKFLTNPRHVEVQVLSDGQGNAIHLGDRDCSLQRRHQKVIEEAPAPGIDEKARQEVFARCVQACIEIGYRGAGTFEFLYENGRFYFIEMNTRVQVEHPVSEMVTGVDIVKEMLRIASGEKLSIRQEDVVIRGHALECRINAEDPKTFMPSPGKVKHFHAPGGNGVRVDSHLYSGYSVPPNYDSLVGKVITYGADRDEALARMRNALDELIVDGIKTNTELHKDLVRDAAFCKGGVNIHYLEKKLGMDKH
  
Inhibitor
Name:
BDBM50528523
Synonyms:
CHEMBL4564355
Type:
Small organic molecule
Emp. Form.:
C18H17Cl2N5O
Mol. Mass.:
390.266
SMILES:
Nc1ncc2cc(c(nc2n1)N1CCC(CO)C1)-c1c(Cl)cccc1Cl |(54.92,-9.04,;53.59,-8.28,;53.58,-6.73,;52.24,-5.97,;50.92,-6.74,;49.58,-5.98,;48.25,-6.75,;48.25,-8.29,;49.59,-9.06,;50.92,-8.28,;52.25,-9.05,;47.15,-9.37,;47.38,-10.9,;46,-11.59,;44.92,-10.49,;43.4,-10.72,;42.84,-12.16,;45.63,-9.12,;46.93,-5.98,;46.93,-4.44,;48.26,-3.67,;45.6,-3.67,;44.26,-4.44,;44.27,-5.99,;45.6,-6.75,;45.64,-8.19,)|
Structure:
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