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Patent code US11014920

Compile Data Set for Download or QSAR
Found 36 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))
BDBM498923
PNG
(N-{(3S,4R)-1-[N~2~- (2-benzyl-2- azaspiro[4.5]dec-...)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C43H65N7O3S/c1-47(2)23-7-6-12-38(45-34-13-16-43(17-14-34)20-25-48(32-43)30-33-9-4-3-5-10-33)40(52)50-24-15-37(36(31-50)39(51)44-29-35-11-8-28-54-35)46-41(53)49-26-21-42(18-19-42)22-27-49/h3-5,8-11,28,34,36-38,45H,6-7,12-27,29-32H2,1-2H3,(H,44,51)(H,46,53)/t34?,36-,37+,38+,43?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498917
PNG
((5R)-6-[(3S,4R)-4-[(6- azaspiro[2.5]oct-6- ylcarbo...)
Show SMILES C[N+](C)(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H58N6O3/c1-42(2,3)25-11-10-16-32(38-29-14-8-5-9-15-29)34(44)41-22-17-31(39-35(45)40-23-20-36(18-19-36)21-24-40)30(27-41)33(43)37-26-28-12-6-4-7-13-28/h4,6-7,12-13,29-32,38H,5,8-11,14-27H2,1-3H3,(H-,37,39,43,45)/p+1/t30-,31+,32+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498926
PNG
(N-{(3S,4R)-1-(N~2~- cyclohexyl- N~6~,N~6~-dimethyl...)
Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H54N6O3S/c1-37(2)18-7-6-12-29(35-25-9-4-3-5-10-25)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-43-26)36-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35H,3-7,9-10,12-21,23-24H2,1-2H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498909
PNG
(N-{(3S,4R)-1-[N- cyclohexyl-6-(1,1- dioxidoisothia...)
Show SMILES O=C(NCc1cccs1)[C@H]1CN(CC[C@H]1NC(=O)N1CCC2(CC2)CC1)C(=O)[C@@H](CCCCN1CCCS1(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C34H54N6O5S2/c41-31(35-24-27-10-6-22-46-27)28-25-39(19-12-29(28)37-33(43)38-20-15-34(13-14-34)16-21-38)32(42)30(36-26-8-2-1-3-9-26)11-4-5-17-40-18-7-23-47(40,44)45/h6,10,22,26,28-30,36H,1-5,7-9,11-21,23-25H2,(H,35,41)(H,37,43)/t28-,29+,30+/m0/s1
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n/an/a 11.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498901
PNG
((3S,4R)-4-{[(4-chloro- phenyl)carbonyl]amino}- 1-(...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H48ClN5O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)33(42)39-20-18-29(36-31(40)24-14-16-25(34)17-15-24)28(23-39)32(41)35-22-27-12-9-21-43-27/h9,12,14-17,21,26,28-30H,4-8,10-11,13,18-20,22-23H2,1-3H3,(H,35,41)(H,36,40)/t28-,29+,30+/m0/s1
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n/an/a 11.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498925
PNG
(N-{(3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- tr...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C34H56N6O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)32(42)40-20-14-29(28(25-40)31(41)35-24-27-12-9-23-44-27)36-33(43)39-21-17-34(15-16-34)18-22-39/h9,12,23,26,28-30H,4-8,10-11,13-22,24-25H2,1-3H3,(H,35,41)(H,36,43)/t28-,29+,30+/m0/s1
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n/an/a 15.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498906
PNG
(N-[(3S,4R)-3-{[4-(amino- methyl)benzyl]carbamoyl}-...)
Show SMILES NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1ccc(CN)cc1
Show InChI InChI=1S/C34H55N7O3/c35-18-5-4-8-30(38-27-6-2-1-3-7-27)32(43)41-19-13-29(39-33(44)40-20-16-34(14-15-34)17-21-40)28(24-41)31(42)37-23-26-11-9-25(22-36)10-12-26/h9-12,27-30,38H,1-8,13-24,35-36H2,(H,37,42)(H,39,44)/t28-,29+,30+/m0/s1
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n/an/a 18.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498899
PNG
((3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- trime...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2ccc(F)cc2F)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H47F2N5O3S/c1-38(2)17-8-7-13-30(39(3)24-10-5-4-6-11-24)33(43)40-18-16-29(37-32(42)26-15-14-23(34)20-28(26)35)27(22-40)31(41)36-21-25-12-9-19-44-25/h9,12,14-15,19-20,24,27,29-30H,4-8,10-11,13,16-18,21-22H2,1-3H3,(H,36,41)(H,37,42)/t27-,29+,30+/m0/s1
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n/an/a 18.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498927
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~6~- (methylsulfon...)
Show SMILES CS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1)CC(F)(F)F
Show InChI InChI=1S/C34H53F3N6O5S2/c1-50(47,48)43(24-34(35,36)37)17-6-5-11-29(39-25-8-3-2-4-9-25)31(45)42-18-12-28(27(23-42)30(44)38-22-26-10-7-21-49-26)40-32(46)41-19-15-33(13-14-33)16-20-41/h7,10,21,25,27-29,39H,2-6,8-9,11-20,22-24H2,1H3,(H,38,44)(H,40,46)/t27-,28+,29+/m0/s1
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n/an/a 19.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498924
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~6~- methyl-N~6~- ...)
Show SMILES CN(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1)S(C)(=O)=O
Show InChI InChI=1S/C33H54N6O5S2/c1-37(46(2,43)44)18-7-6-12-29(35-25-9-4-3-5-10-25)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-45-26)36-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35H,3-7,9-10,12-21,23-24H2,1-2H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
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n/an/a 22.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498910
PNG
(N-{(3S,4R)-1-[N~2~- (2-benzyl-2- azaspiro[4.5]dec-...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C42H63N7O5S2/c1-56(53,54)44-22-6-5-11-37(45-33-12-15-42(16-13-33)19-24-47(31-42)29-32-8-3-2-4-9-32)39(51)49-23-14-36(35(30-49)38(50)43-28-34-10-7-27-55-34)46-40(52)48-25-20-41(17-18-41)21-26-48/h2-4,7-10,27,33,35-37,44-45H,5-6,11-26,28-31H2,1H3,(H,43,50)(H,46,52)/t33?,35-,36+,37+,42?/m0/s1
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n/an/a 29.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498902
PNG
((3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- trime...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2cc(F)c(F)cc2F)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H46F3N5O3S/c1-39(2)15-8-7-13-30(40(3)22-10-5-4-6-11-22)33(44)41-16-14-29(25(21-41)31(42)37-20-23-12-9-17-45-23)38-32(43)24-18-27(35)28(36)19-26(24)34/h9,12,17-19,22,25,29-30H,4-8,10-11,13-16,20-21H2,1-3H3,(H,37,42)(H,38,43)/t25-,29+,30+/m0/s1
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n/an/a 29.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498921
PNG
((3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- trime...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2ccc(C)cc2F)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C34H50FN5O3S/c1-24-15-16-27(29(35)21-24)33(42)37-30-17-19-40(23-28(30)32(41)36-22-26-13-10-20-44-26)34(43)31(14-8-9-18-38(2)3)39(4)25-11-6-5-7-12-25/h10,13,15-16,20-21,25,28,30-31H,5-9,11-12,14,17-19,22-23H2,1-4H3,(H,36,41)(H,37,42)/t28-,30+,31+/m0/s1
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n/an/a 37.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498904
PNG
(N-[(3S,4R)-3-{[4-(amino- methyl)benzyl]carbamoyl}-...)
Show SMILES NCc1ccc(CNC(=O)[C@H]2CN(CC[C@H]2NC(=O)N2CCC3(CC3)CC2)C(=O)[C@@H](CC2CC2)NC2CCCCC2)cc1
Show InChI InChI=1S/C34H52N6O3/c35-21-25-8-10-26(11-9-25)22-36-31(41)28-23-40(32(42)30(20-24-6-7-24)37-27-4-2-1-3-5-27)17-12-29(28)38-33(43)39-18-15-34(13-14-34)16-19-39/h8-11,24,27-30,37H,1-7,12-23,35H2,(H,36,41)(H,38,43)/t28-,29+,30+/m0/s1
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n/an/a 41.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498911
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~6~- (cyclopropyls...)
Show SMILES O=C(NCc1cccs1)[C@H]1CN(CC[C@H]1NC(=O)N1CCC2(CC2)CC1)C(=O)[C@@H](CCCCNS(=O)(=O)C1CC1)NC1CCCCC1
Show InChI InChI=1S/C34H54N6O5S2/c41-31(35-23-26-9-6-22-46-26)28-24-40(19-13-29(28)38-33(43)39-20-16-34(14-15-34)17-21-39)32(42)30(37-25-7-2-1-3-8-25)10-4-5-18-36-47(44,45)27-11-12-27/h6,9,22,25,27-30,36-37H,1-5,7-8,10-21,23-24H2,(H,35,41)(H,38,43)/t28-,29+,30+/m0/s1
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n/an/a 43.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498914
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~6~- (2,2,2-triflu...)
Show SMILES FC(F)(F)CNCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H51F3N6O3S/c34-33(35,36)23-37-16-5-4-10-28(39-24-7-2-1-3-8-24)30(44)42-17-11-27(26(22-42)29(43)38-21-25-9-6-20-46-25)40-31(45)41-18-14-32(12-13-32)15-19-41/h6,9,20,24,26-28,37,39H,1-5,7-8,10-19,21-23H2,(H,38,43)(H,40,45)/t26-,27+,28+/m0/s1
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n/an/a 46.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498912
PNG
(N-{(3S,4R)-1-(N- cyclohexyl-3-piperidin- 4-yl-D-al...)
Show SMILES O=C(NCc1cccs1)[C@H]1CN(CC[C@H]1NC(=O)N1CCC2(CC2)CC1)C(=O)[C@@H](CC1CCNCC1)NC1CCCCC1
Show InChI InChI=1S/C33H52N6O3S/c40-30(35-22-26-7-4-20-43-26)27-23-39(17-10-28(27)37-32(42)38-18-13-33(11-12-33)14-19-38)31(41)29(21-24-8-15-34-16-9-24)36-25-5-2-1-3-6-25/h4,7,20,24-25,27-29,34,36H,1-3,5-6,8-19,21-23H2,(H,35,40)(H,37,42)/t27-,28+,29+/m0/s1
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n/an/a 47.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498893
PNG
((3S,4R)-N-[(3-chloro- 1H-indol-5-yl)methyl]- 1-(N,...)
Show SMILES Cc1cnc(s1)C(=O)N[C@@H]1CCN(C[C@@H]1C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
PDB

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n/an/a 49.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498922
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~2~- methyl-N~6~- ...)
Show SMILES CN([C@H](CCCCNS(C)(=O)=O)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1)C1CCCCC1
Show InChI InChI=1S/C33H54N6O5S2/c1-37(25-9-4-3-5-10-25)29(12-6-7-18-35-46(2,43)44)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-45-26)36-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35H,3-7,9-10,12-21,23-24H2,1-2H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498913
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~6~- (ethylsulfony...)
Show SMILES CCS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H54N6O5S2/c1-2-46(43,44)35-18-7-6-12-29(36-25-9-4-3-5-10-25)31(41)39-19-13-28(27(24-39)30(40)34-23-26-11-8-22-45-26)37-32(42)38-20-16-33(14-15-33)17-21-38/h8,11,22,25,27-29,35-36H,2-7,9-10,12-21,23-24H2,1H3,(H,34,40)(H,37,42)/t27-,28+,29+/m0/s1
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n/an/a 51.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498915
PNG
(N-{(3S,4R)-1-[N~2~- cyclohexyl-N~6~- (methylsulfon...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C32H52N6O5S2/c1-45(42,43)34-17-6-5-11-28(35-24-8-3-2-4-9-24)30(40)38-18-12-27(26(23-38)29(39)33-22-25-10-7-21-44-25)36-31(41)37-19-15-32(13-14-32)16-20-37/h7,10,21,24,26-28,34-35H,2-6,8-9,11-20,22-23H2,1H3,(H,33,39)(H,36,41)/t26-,27+,28+/m0/s1
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n/an/a 52.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498907
PNG
(N-[(3S,4R)-1-(N~2~- cyclohexyl-D-lysyl)-3- {[(4-me...)
Show SMILES Cc1csc(CNC(=O)[C@H]2CN(CC[C@H]2NC(=O)N2CCC3(CC3)CC2)C(=O)[C@@H](CCCCN)NC2CCCCC2)c1
Show InChI InChI=1S/C32H52N6O3S/c1-23-19-25(42-22-23)20-34-29(39)26-21-38(30(40)28(9-5-6-15-33)35-24-7-3-2-4-8-24)16-10-27(26)36-31(41)37-17-13-32(11-12-32)14-18-37/h19,22,24,26-28,35H,2-18,20-21,33H2,1H3,(H,34,39)(H,36,41)/t26-,27+,28+/m0/s1
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n/an/a 60.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498900
PNG
((3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- trime...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2ccccc2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H49N5O3S/c1-36(2)20-11-10-18-30(37(3)26-15-8-5-9-16-26)33(41)38-21-19-29(35-31(39)25-13-6-4-7-14-25)28(24-38)32(40)34-23-27-17-12-22-42-27/h4,6-7,12-14,17,22,26,28-30H,5,8-11,15-16,18-21,23-24H2,1-3H3,(H,34,40)(H,35,39)/t28-,29+,30+/m0/s1
PDB

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n/an/a 60.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498896
PNG
((3S,4R)-N-[(2- aminopyridin-4- yl)methyl]-1-(N,3- ...)
Show SMILES Cc1cnc(s1)C(=O)N[C@@H]1CCN(C[C@@H]1C(=O)NCc1ccnc(N)c1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C32H47N7O3S/c1-21-18-36-31(43-21)30(41)38-26-13-15-39(20-25(26)29(40)35-19-23-12-14-34-28(33)17-23)32(42)27(16-22-8-4-2-5-9-22)37-24-10-6-3-7-11-24/h12,14,17-18,22,24-27,37H,2-11,13,15-16,19-20H2,1H3,(H2,33,34)(H,35,40)(H,38,41)/t25-,26+,27+/m0/s1
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n/an/a 65.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498918
PNG
((5R)-6-{(3S,4R)-4-[(6- azaspiro[2.5]oct-6- ylcarbo...)
Show SMILES CC(=O)OCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H51N5O5S/c1-24(39)43-20-6-5-11-29(35-25-8-3-2-4-9-25)31(41)38-17-12-28(27(23-38)30(40)34-22-26-10-7-21-44-26)36-32(42)37-18-15-33(13-14-33)16-19-37/h7,10,21,25,27-29,35H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,36,42)/t27-,28+,29+/m0/s1
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n/an/a 65.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498897
PNG
((3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- trime...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H48FN5O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)33(42)39-20-18-29(36-31(40)24-14-16-25(34)17-15-24)28(23-39)32(41)35-22-27-12-9-21-43-27/h9,12,14-17,21,26,28-30H,4-8,10-11,13,18-20,22-23H2,1-3H3,(H,35,41)(H,36,40)/t28-,29+,30+/m0/s1
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n/an/a 71.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498903
PNG
(N-{(3S,4R)-1-(N~2~- cyclohexyl-D-lysyl)-3- [(thiop...)
Show SMILES NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C31H50N6O3S/c32-16-5-4-10-27(34-23-7-2-1-3-8-23)29(39)37-17-11-26(25(22-37)28(38)33-21-24-9-6-20-41-24)35-30(40)36-18-14-31(12-13-31)15-19-36/h6,9,20,23,25-27,34H,1-5,7-8,10-19,21-22,32H2,(H,33,38)(H,35,40)/t25-,26+,27+/m0/s1
PDB

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n/an/a 71.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498894
PNG
(N-[4- (aminomethyl)benzyl]- 1-(N,3-dicyclohexyl-D-...)
Show SMILES Cc1cnc(s1)C(=O)NC1CCN(CC1C(=O)NCc1ccc(CN)cc1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C34H50N6O3S/c1-23-20-37-33(44-23)32(42)39-29-16-17-40(22-28(29)31(41)36-21-26-14-12-25(19-35)13-15-26)34(43)30(18-24-8-4-2-5-9-24)38-27-10-6-3-7-11-27/h12-15,20,24,27-30,38H,2-11,16-19,21-22,35H2,1H3,(H,36,41)(H,39,42)/t28?,29?,30-/m1/s1
PDB

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n/an/a 73.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498908
PNG
(N-{(3S,4R)-1-(N- cyclohexyl-3-piperidin- 4-ylalany...)
Show SMILES O=C(NCc1cccs1)[C@H]1CN(CC[C@H]1NC(=O)N1CCC2(CC2)CC1)C(=O)C(CC1CCNCC1)NC1CCCCC1
Show InChI InChI=1S/C33H52N6O3S/c40-30(35-22-26-7-4-20-43-26)27-23-39(17-10-28(27)37-32(42)38-18-13-33(11-12-33)14-19-38)31(41)29(21-24-8-15-34-16-9-24)36-25-5-2-1-3-6-25/h4,7,20,24-25,27-29,34,36H,1-3,5-6,8-19,21-23H2,(H,35,40)(H,37,42)/t27-,28+,29?/m0/s1
PDB

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n/an/a 82.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498905
PNG
(N-[(3S,4R)-3- (benzylcarbamoyl)-1- (N~2~-cyclohexy...)
Show SMILES NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C33H52N6O3/c34-19-8-7-13-29(36-26-11-5-2-6-12-26)31(41)39-20-14-28(37-32(42)38-21-17-33(15-16-33)18-22-38)27(24-39)30(40)35-23-25-9-3-1-4-10-25/h1,3-4,9-10,26-29,36H,2,5-8,11-24,34H2,(H,35,40)(H,37,42)/t27-,28+,29+/m0/s1
PDB

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n/an/a 98.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498897
PNG
((3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- trime...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)c2ccc(F)cc2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H48FN5O3S/c1-37(2)19-8-7-13-30(38(3)26-10-5-4-6-11-26)33(42)39-20-18-29(36-31(40)24-14-16-25(34)17-15-24)28(23-39)32(41)35-22-27-12-9-21-43-27/h9,12,14-17,21,26,28-30H,4-8,10-11,13,18-20,22-23H2,1-3H3,(H,35,41)(H,36,40)/t28-,29+,30+/m0/s1
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n/an/a 98.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498920
PNG
(N-{(3S,4R)-1-(N~2~- cyclohexyl- N~6~,N~6~-dimethyl...)
Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCCc3ccccc23)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C35H52N6O3S/c1-39(2)20-9-8-17-31(37-27-14-4-3-5-15-27)34(43)40-22-19-30(29(25-40)33(42)36-24-28-16-11-23-45-28)38-35(44)41-21-10-13-26-12-6-7-18-32(26)41/h6-7,11-12,16,18,23,27,29-31,37H,3-5,8-10,13-15,17,19-22,24-25H2,1-2H3,(H,36,42)(H,38,44)/t29-,30+,31+/m0/s1
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n/an/a 102n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498916
PNG
(N-{(3S,4R)-1-(N~6~- acetyl-N~2~- cyclohexyl-D-lysy...)
Show SMILES CC(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC3)CC2)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C33H52N6O4S/c1-24(40)34-17-6-5-11-29(36-25-8-3-2-4-9-25)31(42)39-18-12-28(27(23-39)30(41)35-22-26-10-7-21-44-26)37-32(43)38-19-15-33(13-14-33)16-20-38/h7,10,21,25,27-29,36H,2-6,8-9,11-20,22-23H2,1H3,(H,34,40)(H,35,41)(H,37,43)/t27-,28+,29+/m0/s1
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n/an/a 108n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498895
PNG
((3S,4R)-1-(N~2~- cyclohexyl-D-lysyl)-4- {[(5-methy...)
Show SMILES Cc1cnc(s1)C(=O)N[C@@H]1CCN(C[C@@H]1C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN)NC1CCCCC1
Show InChI InChI=1S/C28H42N6O3S2/c1-19-16-31-27(39-19)26(36)33-23-12-14-34(18-22(23)25(35)30-17-21-10-7-15-38-21)28(37)24(11-5-6-13-29)32-20-8-3-2-4-9-20/h7,10,15-16,20,22-24,32H,2-6,8-9,11-14,17-18,29H2,1H3,(H,30,35)(H,33,36)/t22-,23+,24+/m0/s1
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n/an/a 109n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498919
PNG
(N-{(3S,4R)-1-(N~2~- cyclohexyl- N~2~,N~6~,N~6~- tr...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCCc3ccccc23)[C@H](C1)C(=O)NCc1cccs1
Show InChI InChI=1S/C36H54N6O3S/c1-39(2)21-10-9-19-33(40(3)28-15-5-4-6-16-28)35(44)41-23-20-31(30(26-41)34(43)37-25-29-17-12-24-46-29)38-36(45)42-22-11-14-27-13-7-8-18-32(27)42/h7-8,12-13,17-18,24,28,30-31,33H,4-6,9-11,14-16,19-23,25-26H2,1-3H3,(H,37,43)(H,38,45)/t30-,31+,33+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM498928
PNG
(N-((3S,4R)-1-((R)-3- cyclohexyl-2- (cyclohexylamin...)
Show SMILES O=C(Nc1cccs1)[C@H]1CN(CC[C@H]1NC(=O)N1CCCC2(CCNC2=O)C1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C34H52N6O4S/c41-30(38-29-13-7-20-45-29)26-22-39(31(42)28(21-24-9-3-1-4-10-24)36-25-11-5-2-6-12-25)19-14-27(26)37-33(44)40-18-8-15-34(23-40)16-17-35-32(34)43/h7,13,20,24-28,36H,1-6,8-12,14-19,21-23H2,(H,35,43)(H,37,44)(H,38,41)/t26-,27+,28+,34?/m0/s1
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n/an/a 428n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US11014920 (2021)

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