Reaction Details Report a problem with these data
Target
Complement factor B
Ligand
BDBM50314031
Substrate
n/a
Meas. Tech.
ChEMBL_626639 (CHEMBL1112746)
pH
9.5±n/a
IC50
5000±n/a nM
Comments
extracted
Citation
 Ruiz-Gómez, G; Lim, J; Halili, MA; Le, GT; Madala, PK; Abbenante, G; Fairlie, DP Structure-activity relationships for substrate-based inhibitors of human complement factor B. J Med Chem 52:6042-52 (2009) [PubMed]  Article 
Target
Name:
Complement factor B
Synonyms:
BF | BFD | CFAB_HUMAN | CFB
Type:
Enzyme
Mol. Mass.:
85537.97
Organism:
Homo sapiens (Human)
Description:
P00751
Residue:
764
Sequence:
MGSNLSPQLCLMPFILGLLSGGVTTTPWSLARPQGSCSLEGVEIKGGSFRLLQEGQALEYVCPSGFYPYPVQTRTCRSTGSWSTLKTQDQKTVRKAECRAIHCPRPHDFENGEYWPRSPYYNVSDEISFHCYDGYTLRGSANRTCQVNGRWSGQTAICDNGAGYCSNPGIPIGTRKVGSQYRLEDSVTYHCSRGLTLRGSQRRTCQEGGSWSGTEPSCQDSFMYDTPQEVAEAFLSSLTETIEGVDAEDGHGPGEQQKRKIVLDPSGSMNIYLVLDGSDSIGASNFTGAKKCLVNLIEKVASYGVKPRYGLVTYATYPKIWVKVSEADSSNADWVTKQLNEINYEDHKLKSGTNTKKALQAVYSMMSWPDDVPPEGWNRTRHVIILMTDGLHNMGGDPITVIDEIRDLLYIGKDRKNPREDYLDVYVFGVGPLVNQVNINALASKKDNEQHVFKVKDMENLEDVFYQMIDESQSLSLCGMVWEHRKGTDYHKQPWQAKISVIRPSKGHESCMGAVVSEYFVLTAAHCFTVDDKEHSIKVSVGGEKRDLEIEVVLFHPNYNINGKKEAGIPEFYDYDVALIKLKNKLKYGQTIRPICLPCTEGTTRALRLPPTTTCQQQKEELLPAQDIKALFVSEEEKKLTRKEVYIKNGDKKGSCERDAQYAPGYDKVKDISEVVTPRFLCTGGVSPYADPNTCRGDSGGPLIVHKRSRFIQVGVISWGVVDVCKNQKRQKQVPAHARDFHINLFQVLPWLKEKLQDEDLGFL
  
Inhibitor
Name:
BDBM50314031
Synonyms:
(6S,9S,12S,15S,18S,21S,24S)-21-((1H-imidazol-5-yl)methyl)-1-amino-18-butyl-24-(hydroxymethyl)-1-imino-12,15-diisobutyl-9-methyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazaheptacosane-6-carboxylic acid | CHEMBL1089585
Type:
Small organic molecule
Emp. Form.:
C38H66N12O10
Mol. Mass.:
851.005
SMILES:
CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:18.21,4.4,36.36,49.49,wD:8.15,28.28,44.45,(9.85,2.58,;8.51,1.81,;8.51,.29,;7.17,-.5,;7.17,-2.02,;5.85,-2.78,;4.5,-2,;4.5,-.47,;3.17,-2.76,;3.17,-4.31,;4.5,-5.08,;5.96,-4.64,;6.83,-5.9,;5.92,-7.13,;4.46,-6.63,;1.84,-1.99,;.49,-2.76,;.49,-4.3,;-.84,-1.99,;-.84,-.43,;.51,.34,;-2.17,-2.75,;-3.49,-1.99,;-4.83,-2.76,;-3.5,-.45,;8.51,-2.8,;8.51,-4.35,;9.83,-2.04,;11.18,-2.81,;11.18,-4.38,;12.5,-5.13,;12.5,-6.7,;13.82,-4.38,;12.5,-2.05,;12.5,-.53,;13.86,-2.83,;15.18,-2.08,;15.18,-.55,;16.53,.23,;16.53,1.75,;17.88,-.55,;16.53,-2.85,;16.53,-4.41,;17.84,-2.09,;19.19,-2.87,;19.19,-4.43,;20.51,-2.11,;20.51,-.59,;21.86,-2.89,;23.18,-2.13,;23.18,-.61,;24.53,.18,;24.53,1.7,;25.89,2.47,;25.89,4,;24.57,4.76,;27.24,4.78,;24.53,-2.91,;25.86,-2.15,;24.53,-4.47,)|
Structure:
Search PDB for entries with ligand similarity: