Reaction Details Report a problem with these data
Target
L-lactate dehydrogenase B chain
Ligand
BDBM23223
Substrate
n/a
Meas. Tech.
ChEMBL_2205915 (CHEMBL5118623)
Ki
1400±n/a nM
Citation
 Di Magno, L; Coluccia, A; Bufano, M; Ripa, S; La Regina, G; Nalli, M; Di Pastena, F; Canettieri, G; Silvestri, R; Frati, L Discovery of novel human lactate dehydrogenase inhibitors: Structure-based virtual screening studies and biological assessment. Eur J Med Chem 240:0 (2022) [PubMed] 
Target
Name:
L-lactate dehydrogenase B chain
Synonyms:
L-lactate:NAD+ oxidoreductase B (LDH-B4) | LDHB_MOUSE | Ldh-2 | Ldh2 | Ldhb
Type:
Enzyme
Mol. Mass.:
36569.37
Organism:
Mus musculus (Mouse)
Description:
P16125
Residue:
334
Sequence:
MATLKEKLIASVADDEAAVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCTIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVDSAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLRKSADTLWDIQKDLKDL
  
Inhibitor
Name:
BDBM23223
Synonyms:
7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde | CHEMBL51483 | Gossypol | Gossypol (C9) | Gossypol, 4 | Pogosin | Tash 1 | US9115061, Gossypol | cid_3503
Type:
Small organic molecule
Emp. Form.:
C30H30O8
Mol. Mass.:
518.5544
SMILES:
CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Structure:
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