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Target
Biotin carboxylase
Ligand
BDBM50528522
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
83±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:
BDBM50528522
Synonyms:
CHEMBL4563086
Type:
Small organic molecule
Emp. Form.:
C18H18Cl2N6O
Mol. Mass.:
405.281
SMILES:
NCC1(O)CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(26.75,-27.06,;27.31,-25.63,;28.83,-25.4,;28.05,-24.05,;29.91,-26.49,;31.29,-25.8,;31.06,-24.28,;29.54,-24.03,;32.16,-23.19,;33.49,-23.96,;34.83,-23.19,;36.16,-23.95,;37.49,-23.18,;38.83,-23.94,;37.48,-21.63,;36.15,-20.87,;34.82,-21.64,;33.49,-20.88,;32.16,-21.65,;30.83,-20.88,;30.84,-19.34,;32.17,-18.57,;29.5,-18.57,;28.17,-19.34,;28.18,-20.89,;29.51,-21.65,;29.55,-23.09,)|
Structure:
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