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Target
Biotin carboxylase
Ligand
BDBM50528515
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
170±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:
BDBM50528515
Synonyms:
CHEMBL4582507
Type:
Small organic molecule
Emp. Form.:
C18H16Cl2N6O
Mol. Mass.:
403.265
SMILES:
NC(=O)C1CCN(C1)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |(24.15,-12.57,;24.71,-11.14,;23.75,-9.94,;26.23,-10.91,;27.32,-12.01,;28.7,-11.32,;28.47,-9.79,;26.94,-9.54,;29.57,-8.71,;30.9,-9.48,;32.23,-8.7,;33.57,-9.46,;34.9,-8.69,;36.24,-9.45,;34.89,-7.14,;33.56,-6.38,;32.23,-7.15,;30.9,-6.39,;29.57,-7.16,;28.24,-6.39,;28.24,-4.85,;29.57,-4.08,;26.91,-4.08,;25.57,-4.85,;25.58,-6.4,;26.91,-7.16,;26.96,-8.6,)|
Structure:
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