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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM12963'   
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))
BDBM12963
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(Cl)cc1Cl)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)13-19(17)30)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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Article
PubMed
n/an/a 45n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM12963
PNG
((2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccc(Cl)cc1Cl)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C28H40Cl2N8O4S/c1-15(2)12-21(37-28(42)35-14-17-7-8-18(29)13-19(17)30)24(40)38-22(16(3)4)25(41)36-20(6-5-9-34-27(31)32)23(39)26-33-10-11-43-26/h7-8,10-11,13,15-16,20-22H,5-6,9,12,14H2,1-4H3,(H,36,41)(H,38,40)(H4,31,32,34)(H2,35,37,42)/t20-,21-,22-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Daiichi Asubio Medical Research Laboratories LLC (DAIAMED)



Assay Description
Enzyme peptidolytic activities were measured using a fluorogenic reporter group, 7-amido-4-methylcoumarin (AMC). Released AMC was measured at an emis...


J Med Chem 49: 7781-91 (2006)


Article DOI: 10.1021/jm060978s
BindingDB Entry DOI: 10.7270/Q2SJ1HTM
More data for this
Ligand-Target Pair