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Target
Biotin carboxylase
Ligand
BDBM50528516
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
64±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:
BDBM50528516
Synonyms:
CHEMBL4459017
Type:
Small organic molecule
Emp. Form.:
C18H18Cl2N6
Mol. Mass.:
389.282
SMILES:
NCC1CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(46.99,-26.96,;47.55,-25.52,;49.07,-25.29,;50.15,-26.39,;51.53,-25.7,;51.3,-24.17,;49.78,-23.92,;52.4,-23.09,;53.74,-23.86,;55.07,-23.08,;56.4,-23.85,;57.74,-23.08,;59.07,-23.84,;57.73,-21.53,;56.39,-20.77,;55.07,-21.54,;53.73,-20.78,;52.4,-21.55,;51.07,-20.78,;51.08,-19.24,;52.41,-18.47,;49.75,-18.47,;48.41,-19.24,;48.42,-20.78,;49.75,-21.55,;49.79,-22.99,)|
Structure:
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