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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'L-lactate dehydrogenase B chain' and Ligand = 'BDBM50527818'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
L-lactate dehydrogenase B chain


(Homo sapiens (Human))		BDBM50527818
PNG
(CHEMBL4575384)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(N)=O |r|
Show InChI InChI=1S/C63H112N16O18/c1-13-34(8)49(61(95)69-37(11)63(97)79-28-18-21-45(79)59(93)76-48(33(6)7)60(94)68-36(10)53(87)70-39(51(67)85)22-24-46(81)82)77-58(92)44(30-32(4)5)74-55(89)41(20-15-17-27-65)71-56(90)42(23-25-47(83)84)73-54(88)40(19-14-16-26-64)72-57(91)43(29-31(2)3)75-62(96)50(38(12)80)78-52(86)35(9)66/h31-45,48-50,80H,13-30,64-66H2,1-12H3,(H2,67,85)(H,68,94)(H,69,95)(H,70,87)(H,71,90)(H,72,91)(H,73,88)(H,74,89)(H,75,96)(H,76,93)(H,77,92)(H,78,86)(H,81,82)(H,83,84)/t34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.05E+6n/an/an/an/an/a



Universit£ Catholique de Louvain (UCLouvain)

Curated by ChEMBL


Assay Description
Binding affinity to full length human N-terminal His6-tagged LDH-H expressed in Escherichia coli Rosetta (DE3) in sodium phosphate buffer at pH 7.6 b...

J Med Chem 63: 4628-4643 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01955
BindingDB Entry DOI: 10.7270/Q2TB1BCZ
More data for this
Ligand-Target Pair