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BDBM16824 (2S)-2-{[(2-hydroxyethyl)(methyl)carbamoyl]amino}-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid::pyridazinone-based antagonist, 29

SMILES: COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(O)=O)cc1

InChI Key: InChIKey=MIPYVVKAPSKISE-AWEZNQCLSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 16824   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16824
PNG
((2S)-2-{[(2-hydroxyethyl)(methyl)carbamoyl]amino}-...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(O)=O)cc1 |r|
Show InChI InChI=1S/C19H24N4O6/c1-22(8-9-24)19(28)21-14(18(26)27)10-12-4-6-13(7-5-12)16-15(29-3)11-20-23(2)17(16)25/h4-7,11,14,24H,8-10H2,1-3H3,(H,21,28)(H,26,27)/t14-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 94n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16824
PNG
((2S)-2-{[(2-hydroxyethyl)(methyl)carbamoyl]amino}-...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(O)=O)cc1 |r|
Show InChI InChI=1S/C19H24N4O6/c1-22(8-9-24)19(28)21-14(18(26)27)10-12-4-6-13(7-5-12)16-15(29-3)11-20-23(2)17(16)25/h4-7,11,14,24H,8-10H2,1-3H3,(H,21,28)(H,26,27)/t14-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a>5.00E+3n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair