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Target
Biotin carboxylase
Ligand
BDBM50528525
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
190±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:
BDBM50528525
Synonyms:
CHEMBL4440951
Type:
Small organic molecule
Emp. Form.:
C18H18Cl2N6O
Mol. Mass.:
405.281
SMILES:
Nc1ncc2cc(c(nc2n1)N1CCC(N)(CO)C1)-c1c(Cl)cccc1Cl |(76.72,-8.93,;75.38,-8.17,;75.37,-6.62,;74.04,-5.86,;72.71,-6.63,;71.38,-5.87,;70.05,-6.64,;70.05,-8.18,;71.38,-8.95,;72.71,-8.17,;74.05,-8.94,;68.95,-9.26,;69.18,-10.79,;67.8,-11.48,;66.72,-10.38,;65.62,-9.28,;65.2,-10.61,;64.64,-12.05,;67.43,-9.01,;68.72,-5.87,;68.72,-4.33,;70.06,-3.56,;67.39,-3.56,;66.06,-4.33,;66.06,-5.88,;67.4,-6.64,;67.44,-8.08,)|
Structure:
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