Reaction Details Report a problem with these data
Target
Biotin carboxylase
Ligand
BDBM50528527
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
32±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:
BDBM50528527
Synonyms:
CHEMBL4466052
Type:
Small organic molecule
Emp. Form.:
C19H15ClN6O
Mol. Mass.:
378.815
SMILES:
COc1ccc(cn1)-c1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N |(33.87,-5.31,;32.53,-4.54,;31.2,-5.31,;29.85,-4.54,;28.52,-5.31,;28.53,-6.84,;29.86,-7.62,;31.2,-6.85,;27.2,-7.61,;25.87,-6.84,;24.53,-7.61,;24.54,-9.16,;25.87,-9.93,;25.87,-11.47,;27.2,-9.16,;28.53,-9.93,;29.86,-9.15,;31.2,-9.92,;32.52,-9.15,;33.86,-9.91,;33.87,-11.46,;35.21,-12.22,;32.53,-12.23,;31.2,-11.46,;29.86,-12.24,;28.53,-11.47,;27.19,-12.46,)|
Structure:
Search PDB for entries with ligand similarity: