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Target
Biotin carboxylase
Ligand
BDBM50528517
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
320±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:
BDBM50528517
Synonyms:
CHEMBL4464608
Type:
Small organic molecule
Emp. Form.:
C19H20Cl2N6
Mol. Mass.:
403.308
SMILES:
NCC1CCN(CC1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(66.79,-27.45,;68.28,-27.86,;69.38,-26.78,;69,-25.29,;70.09,-24.21,;71.58,-24.62,;71.98,-26.11,;70.87,-27.2,;72.68,-23.54,;74.02,-24.31,;75.35,-23.53,;76.69,-24.3,;78.02,-23.52,;79.36,-24.29,;78.01,-21.97,;76.68,-21.21,;75.35,-21.99,;74.01,-21.22,;72.69,-21.99,;71.36,-21.23,;71.36,-19.68,;72.69,-18.91,;70.03,-18.91,;68.69,-19.68,;68.7,-21.23,;70.03,-21.99,;70.03,-23.53,)|
Structure:
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