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Target
Biotin carboxylase
Ligand
BDBM50528521
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
440±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:
BDBM50528521
Synonyms:
CHEMBL4520904
Type:
Small organic molecule
Emp. Form.:
C18H17Cl2FN6
Mol. Mass.:
407.272
SMILES:
NCC1(F)CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(5.94,-28.39,;6.5,-26.95,;8.03,-26.72,;7.24,-25.38,;9.11,-27.82,;10.49,-27.13,;10.26,-25.61,;8.74,-25.35,;11.36,-24.52,;12.69,-25.29,;14.02,-24.51,;15.36,-25.28,;16.69,-24.51,;18.03,-25.27,;16.68,-22.96,;15.35,-22.2,;14.02,-22.97,;12.69,-22.21,;11.36,-22.98,;10.03,-22.21,;10.03,-20.67,;11.37,-19.9,;8.7,-19.9,;7.37,-20.67,;7.37,-22.22,;8.7,-22.98,;8.75,-24.42,)|
Structure:
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