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Patent code US9663527

Compile Data Set for Download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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))
BDBM330035
PNG
(Methyl [(7S)-7-[6-(aminomethyl)-1-oxo-3,4-dihydroi...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)N1CCc2cc(C[NH3+])ccc2C1=O
Show InChI InChI=1S/C27H30N6O4/c1-37-27(36)30-18-7-9-20-21(13-18)31-24(34)5-3-2-4-23(25-29-15-22(20)32-25)33-11-10-17-12-16(14-28)6-8-19(17)26(33)35/h6-9,12-13,15,23H,2-5,10-11,14,28H2,1H3,(H,29,32)(H,30,36)(H,31,34)/p+1/t23-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9663527 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM330036
PNG
(US9663527, Example 2)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)N1CCCc2cc(C[NH3+])ccc2C1=O
Show InChI InChI=1S/C28H32N6O4/c1-38-28(37)31-19-9-11-21-22(14-19)32-25(35)7-3-2-6-24(26-30-16-23(21)33-26)34-12-4-5-18-13-17(15-29)8-10-20(18)27(34)36/h8-11,13-14,16,24H,2-7,12,15,29H2,1H3,(H,30,33)(H,31,37)(H,32,35)/p+1/t24-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9663527 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM330037
PNG
(US9663527, Example 3)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)N1Cc2cc(C[NH3+])ccc2C1=O
Show InChI InChI=1S/C26H28N6O4/c1-36-26(35)29-17-7-9-19-20(11-17)30-23(33)5-3-2-4-22(24-28-13-21(19)31-24)32-14-16-10-15(12-27)6-8-18(16)25(32)34/h6-11,13,22H,2-5,12,14,27H2,1H3,(H,28,31)(H,29,35)(H,30,33)/p+1/t22-/m0/s1
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70n/an/an/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9663527 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM330038
PNG
(US9663527, Example 4)
Show SMILES NCc1ccc2C(=O)N(CCc2c1)[C@H]1CCCCC(=O)Nc2ccc(F)cc2-c2ccnc1c2
Show InChI InChI=1S/C27H27FN4O2/c28-20-6-8-23-22(15-20)18-9-11-30-24(14-18)25(3-1-2-4-26(33)31-23)32-12-10-19-13-17(16-29)5-7-21(19)27(32)34/h5-9,11,13-15,25H,1-4,10,12,16,29H2,(H,31,33)/t25-/m0/s1
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170n/an/an/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9663527 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%