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Target
Complement factor B
Ligand
BDBM50241352
Substrate
n/a
Meas. Tech.
ChEMBL_626449 (CHEMBL1117148)
IC50
12000±n/a nM
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:
BDBM50241352
Synonyms:
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[(2S,3S)-2-amino-3-methylpentanamido]-7-(3-carbamimidamidopropyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-25-(2-carbamoylethyl)-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-bis(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontan-22-yl]acetic acid | CHEMBL266963 | COMPSTATIN | ICVVQDWGHHRCT-NH2
Type:
Small organic molecule
Emp. Form.:
C66H99N23O17S2
Mol. Mass.:
1550.766
SMILES:
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O |r,wU:88.96,75.79,18.18,29.29,39.40,53.55,102.108,4.4,wD:84.99,67.71,14.102,2.2,9.8,101.105,(-5.76,-1.42,;-5.76,-2.96,;-4.43,-3.72,;-3.09,-2.95,;-4.42,-5.27,;-5.75,-6.05,;-3.08,-6.04,;-3.08,-7.58,;-1.76,-5.26,;-.43,-6.04,;-.43,-7.58,;.92,-8.35,;.93,-9.89,;2.26,-10.65,;2.28,-12.19,;3.62,-12.95,;4.95,-12.17,;4.93,-10.63,;6.27,-12.93,;6.29,-14.46,;4.96,-15.24,;4.97,-16.79,;3.64,-17.56,;3.65,-19.1,;2.33,-19.87,;4.99,-19.85,;7.6,-12.15,;8.94,-12.9,;10.26,-12.13,;8.95,-14.45,;7.63,-15.22,;7.64,-16.76,;6.4,-17.68,;6.9,-19.13,;8.43,-19.12,;8.89,-17.65,;10.28,-15.21,;11.61,-14.43,;11.61,-12.89,;12.96,-15.18,;12.96,-16.72,;14.3,-17.48,;14.48,-19,;15.98,-19.31,;16.74,-17.97,;15.7,-16.84,;14.29,-14.41,;14.26,-12.87,;12.92,-12.11,;15.6,-12.09,;16.93,-12.85,;18.27,-12.08,;19.59,-12.84,;19.25,-8.81,;20.78,-8.78,;21.57,-10.1,;20.98,-11.52,;22.14,-12.53,;23.46,-11.73,;24.92,-12.18,;26.04,-11.13,;25.7,-9.64,;24.22,-9.19,;23.11,-10.23,;18.29,-5.99,;16.94,-5.23,;16.94,-3.69,;15.6,-5.99,;15.61,-7.55,;14.83,-8.87,;15.6,-10.2,;13.29,-8.86,;14.26,-5.24,;12.93,-6.01,;12.94,-7.55,;11.6,-5.25,;11.59,-3.7,;12.92,-2.92,;12.93,-1.37,;11.6,-.61,;14.26,-.61,;10.26,-6,;8.92,-5.25,;8.92,-3.7,;7.59,-6.02,;6.25,-5.26,;4.92,-6.03,;4.91,-7.57,;3.58,-5.27,;2.25,-6.03,;.9,-5.28,;.9,-3.72,;3.58,-3.71,;4.9,-2.94,;2.23,-2.94,;7.6,-7.57,;8.93,-8.33,;6.26,-8.34,;.94,-12.96,;-.39,-12.21,;.96,-14.5,;-.37,-15.28,;-1.73,-14.51,;-3.08,-15.3,;-1.74,-12.94,;-.36,-16.85,;1,-17.63,;-1.71,-17.65,)|
Structure:
Search PDB for entries with ligand similarity: