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BDBM16830 (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid::pyridazinone-based antagonist, 36

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

InChI Key: InChIKey=URESEGUVVXUPCQ-HNNXBMFYSA-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 = 16830   
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))
BDBM16830
PNG
((2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[2-(2-h...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C21H27N3O7/c1-21(2,3)31-20(29)23-15(19(27)28)11-13-5-7-14(8-6-13)17-16(30-4)12-22-24(9-10-25)18(17)26/h5-8,12,15,25H,9-11H2,1-4H3,(H,23,29)(H,27,28)/t15-/m0/s1
PDB

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 110n/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))
BDBM16830
PNG
((2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[2-(2-h...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C21H27N3O7/c1-21(2,3)31-20(29)23-15(19(27)28)11-13-5-7-14(8-6-13)17-16(30-4)12-22-24(9-10-25)18(17)26/h5-8,12,15,25H,9-11H2,1-4H3,(H,23,29)(H,27,28)/t15-/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