Reaction Details Report a problem with these data
Target
Biotin carboxylase
Ligand
BDBM50528526
Substrate
n/a
Meas. Tech.
ChEMBL_1905195 (CHEMBL4407553)
IC50
33±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:
BDBM50528526
Synonyms:
CHEMBL4518489
Type:
Small organic molecule
Emp. Form.:
C18H16Cl2N6
Mol. Mass.:
387.266
SMILES:
[H][C@@]12CN(C[C@]1([H])[C@H]2N)c1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl |r,wU:7.9,5.6,1.0,(7.68,-40.79,;8.85,-41.8,;9.56,-40.43,;11.08,-40.68,;11.31,-42.2,;9.94,-42.89,;10.94,-44.05,;8.44,-43.29,;7.35,-44.37,;12.18,-39.59,;13.51,-40.36,;14.85,-39.59,;16.18,-40.35,;17.51,-39.58,;18.85,-40.34,;17.5,-38.03,;16.17,-37.27,;14.84,-38.04,;13.51,-37.28,;12.18,-38.05,;10.86,-37.28,;10.86,-35.74,;12.19,-34.98,;9.53,-34.97,;8.19,-35.74,;8.2,-37.29,;9.53,-38.05,;9.57,-39.49,)|
Structure:
Search PDB for entries with ligand similarity: