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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM50063669'   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063669
PNG
(CHEMBL3398641)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/s2
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2.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063669
PNG
(CHEMBL3398641)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/s2
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063669
PNG
(CHEMBL3398641)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/s2
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5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 1060-1075 (2017)

More data for this
Ligand-Target Pair