Found 818 hits with Last Name = 'hicks' and Initial = 'jd' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582290
(CHEMBL5082614 | US20230286958, Example 198)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(nc1C)C(C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 |r| | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476445
(2-chloro-3,4-dimethylphenyl (3S)-4- (N2-cyclohexyl...)Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C34H50ClN5O4S/c1-24-16-17-30(31(35)25(24)2)44-34(43)39-19-20-40(29(23-39)32(41)36-22-27-14-11-21-45-27)33(42)28(15-9-10-18-37(3)4)38(5)26-12-7-6-8-13-26/h11,14,16-17,21,26,28-29H,6-10,12-13,15,18-20,22-23H2,1-5H3,(H,36,41)/t28-,29+/m1/s1 | PDB
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| US Patent
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582291
(CHEMBL5078294 | US20230286958, Example 200)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(cc1C)C(C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 |r| | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582291
(CHEMBL5078294 | US20230286958, Example 200)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(cc1C)C(C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 |r| | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476448
(2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...)Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCN2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C |r,wU:12.14,wD:25.38,(2.15,9.86,;2.15,8.32,;3.48,7.55,;3.48,6.01,;2.15,5.24,;2.15,3.7,;.82,2.93,;-.52,3.7,;.82,1.39,;-.52,.62,;-.52,-.92,;.82,-1.69,;2.15,-.92,;2.15,.62,;3.48,-1.69,;3.48,-3.23,;4.82,-.92,;6.15,-1.69,;7.48,-.92,;7.48,.62,;8.95,1.1,;9.85,-.15,;8.95,-1.39,;.82,-3.23,;2.15,-4,;-.52,-4,;-1.85,-3.23,;-3.19,-4,;-4.52,-3.23,;-5.85,-4,;-7.19,-3.23,;-7.19,-1.69,;-8.52,-.92,;-9.85,-1.69,;-9.85,-3.23,;-8.52,-4,;-.52,-5.54,;.82,-6.31,;.82,-7.85,;2.15,-8.62,;3.48,-7.85,;3.48,-9.39,;4.95,-9.86,;5.85,-8.62,;7.34,-8.22,;7.74,-6.73,;9.23,-6.33,;9.62,-4.84,;8.54,-3.76,;7.05,-4.15,;6.65,-5.64,;4.95,-7.37,;3.48,-6.31,;2.15,-5.54,;.82,6.01,;-.52,5.24,;.82,7.55,;-.52,8.32,)| Show InChI InChI=1S/C46H63ClN6O4S/c1-34-16-17-41(42(47)35(34)2)57-45(56)52-27-28-53(40(32-52)43(54)48-30-38-14-11-29-58-38)44(55)39(15-7-10-25-50-23-8-4-9-24-50)49-37-18-20-46(21-19-37)22-26-51(33-46)31-36-12-5-3-6-13-36/h3,5-6,11-14,16-17,29,37,39-40,49H,4,7-10,15,18-28,30-33H2,1-2H3,(H,48,54)/t37?,39-,40+,46?/m1/s1 | PDB
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| US Patent
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582287
(CHEMBL5079850 | US20230286958, Example 41)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(Cn2cc(NC(=O)c3nc(cnc3C)-c3c(F)c(Cl)ccc3C(F)F)cn2)cc1C |r| | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582288
(CHEMBL5089406 | US20230286958, Example 136)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(C(C)n2cc(NC(=O)c3nc(cnc3C)-c3c(F)c(Cl)ccc3C#N)cn2)c(C)c1F |r| | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582290
(CHEMBL5082614 | US20230286958, Example 198)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(nc1C)C(C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 |r| | PDB
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BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617989
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617991
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES CC(c1cnc(cc1C)N1C[C@H]2C[C@H]2C1=O)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617993
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(F)c1)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617993
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(F)c1)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50582289
(CHEMBL5076760 | US20230286958, Example 155)Show SMILES [H][C@]12C[C@@]1([H])C(=O)N(C2)c1ncc(C(C)n2cc(NC(=O)c3cncc(n3)-c3c(F)c(Cl)ccc3C(F)F)cn2)c(C)c1OC |r| | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476452
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:33.37,wD:7.7,(-6.69,.2,;-6.69,-1.34,;-8.02,-2.11,;-5.36,-2.11,;-4.02,-1.34,;-2.69,-2.11,;-1.36,-1.34,;-.02,-2.11,;-.02,-3.65,;-1.36,-4.42,;-1.36,-5.96,;-2.69,-6.73,;-4.02,-5.96,;-5.49,-5.49,;-6.39,-6.73,;-5.49,-7.98,;-5.89,-9.46,;-7.37,-9.86,;-8.46,-8.77,;-9.95,-9.17,;-10.35,-10.66,;-9.26,-11.75,;-7.77,-11.35,;-4.02,-7.5,;-4.02,-4.42,;-2.69,-3.65,;1.31,-1.34,;2.64,-2.11,;1.31,.2,;-.02,.97,;-.02,2.51,;1.31,3.28,;2.64,2.51,;2.64,.97,;3.98,.2,;3.98,-1.34,;5.31,.97,;6.65,.2,;7.98,.97,;7.98,2.51,;9.44,2.98,;10.35,1.74,;9.44,.49,;1.31,4.82,;2.64,5.59,;-.02,5.59,;-.02,7.13,;1.31,7.9,;1.31,9.44,;-.02,10.21,;-.02,11.75,;-1.36,9.44,;-2.69,10.21,;-1.36,7.9,;-2.69,7.13,)| Show InChI InChI=1S/C43H59ClN6O4S/c1-31-15-16-38(39(44)32(31)2)54-42(53)49-24-25-50(37(29-49)40(51)45-27-35-13-10-26-55-35)41(52)36(14-8-9-22-47(3)4)46-34-17-19-43(20-18-34)21-23-48(30-43)28-33-11-6-5-7-12-33/h5-7,10-13,15-16,26,34,36-37,46H,8-9,14,17-25,27-30H2,1-4H3,(H,45,51)/t34?,36-,37+,43?/m1/s1 | PDB
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| US Patent
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476454
(2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...)Show SMILES CC1CCCN1CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:36.41,wD:10.11,(-10.15,-4.03,;-9.38,-2.69,;-10.28,-1.45,;-9.38,-.2,;-7.91,-.68,;-7.91,-2.22,;-6.58,-2.99,;-5.24,-2.22,;-3.91,-2.99,;-2.58,-2.22,;-1.24,-2.99,;-1.24,-4.53,;.09,-5.3,;.09,-6.84,;1.42,-7.61,;2.76,-6.84,;2.76,-8.38,;4.22,-8.85,;5.13,-7.61,;6.62,-7.21,;7.7,-8.3,;7.31,-9.78,;8.39,-10.87,;9.88,-10.47,;10.28,-8.99,;9.19,-7.9,;4.22,-6.36,;2.76,-5.3,;1.42,-4.53,;.09,-2.22,;1.42,-2.99,;.09,-.68,;-1.24,.09,;-1.24,1.63,;.09,2.4,;1.42,1.63,;1.42,.09,;2.76,-.68,;2.76,-2.22,;4.09,.09,;5.43,-.68,;6.76,.09,;6.76,1.63,;8.22,2.11,;9.13,.86,;8.22,-.38,;.09,3.94,;-1.24,4.71,;1.42,4.71,;1.42,6.25,;2.76,7.02,;2.76,8.56,;1.42,9.33,;1.42,10.87,;.09,8.56,;-1.24,9.33,;.09,7.02,;-1.24,6.25,)| Show InChI InChI=1S/C46H63ClN6O4S/c1-33-16-17-41(42(47)35(33)3)57-45(56)52-26-27-53(40(31-52)43(54)48-29-38-14-10-28-58-38)44(55)39(15-7-8-23-51-24-9-11-34(51)2)49-37-18-20-46(21-19-37)22-25-50(32-46)30-36-12-5-4-6-13-36/h4-6,10,12-14,16-17,28,34,37,39-40,49H,7-9,11,15,18-27,29-32H2,1-3H3,(H,48,54)/t34?,37?,39-,40+,46?/m1/s1 | PDB
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| US Patent
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617832
(US20230286958, Example 44)Show SMILES C[C@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)c(F)c1C)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617940
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1C)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM618006
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N(1...)Show SMILES COc1cc(cnc1N1C[C@H]2C[C@H]2C1=O)C(C)n1cc(NC(=O)c2nc(cnc2C)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM618017
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES CC(O)c1ncc(nc1C(=O)Nc1cnn(c1)C(C)c1cc(C)c(nn1)N1C[C@H]2C[C@H]2C1=O)-c1c(F)c(Cl)ccc1C(F)F | PDB
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| | n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617989
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1C)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617998
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES CC(O)c1ncc(nc1C(=O)Nc1cnn(c1)C(C)c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1)-c1c(F)c(Cl)ccc1C(F)F | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM618014
(US20230286958, Example 226)Show SMILES C[C@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2OC(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM618022
(6-(3-Chloro-6-cyano-2-fluorophenyl)-3-methyl-N-(1-...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)n1cc(NC(=O)c2nc(cnc2C)-c2c(F)c(Cl)ccc2C#N)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM618028
(6-(3-Chloro-6-(difluoromethoxy)-2-fluorophenyl)-3-...)Show SMILES COc1ncc(nc1C(=O)Nc1cnn(c1)C(C)c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)-c1c(OC(F)F)ccc(Cl)c1F | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617970
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES C[C@@H](c1cnc(nc1)N1C[C@H]2C[C@H]2C1=O)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617802
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-m...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)n1cc(NC(=O)c2nc(cnc2C)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617827
(US20230286958, Example 39)Show SMILES C[C@H](c1cc(C)c(nn1)N1C[C@H]2C[C@H]2C1=O)n1cc(NC(=O)c2nc(cnc2C)-c2c(OC(F)F)ccc(Cl)c2F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617898
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1nnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1C)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617955
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES Cc1c(C)c(ncc1C(CO)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1)N1C[C@H]2C[C@H]2C1=O | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476486
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:1.0,16.20,wD:5.6,29.40,c:2,(-2,7.85,;-1.23,6.51,;-1.71,5.05,;-.46,4.14,;.78,5.05,;.31,6.51,;1.08,7.85,;2.57,7.45,;3.66,8.54,;3.26,10.02,;1.77,10.42,;.68,9.33,;-.46,2.6,;-1.79,1.83,;-1.79,.29,;-.46,-.48,;.87,.29,;.87,1.83,;2.21,-.48,;2.21,-2.02,;3.54,.29,;4.87,-.48,;6.21,.29,;7.61,-.33,;8.64,.81,;7.87,2.14,;6.37,1.82,;-.46,-2.02,;.87,-2.79,;-1.79,-2.79,;-3.13,-2.02,;-4.46,-2.79,;-5.8,-2.02,;-7.13,-2.79,;-8.46,-2.02,;-9.8,-2.79,;-8.46,-.48,;-1.79,-4.33,;-.46,-5.1,;-.46,-6.64,;.87,-7.41,;2.21,-6.64,;2.37,-8.17,;3.87,-8.49,;4.64,-7.16,;6.13,-6.76,;7.22,-7.85,;6.82,-9.33,;7.91,-10.42,;9.4,-10.02,;9.8,-8.54,;8.71,-7.45,;3.61,-6.01,;2.21,-5.1,;.87,-4.33,)| Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38+,39-,40+,44?/m0/s1 | PDB
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM150239
(US8980929, Example Compound 7)Show SMILES Cc1c2CN(Cc2nn1S(=O)(=O)C1(C)CC1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r| Show InChI InChI=1S/C22H28F2N4O3S/c1-13-17-11-27(12-20(17)26-28(13)32(29,30)22(2)6-7-22)15-5-8-31-21(19(25)10-15)16-9-14(23)3-4-18(16)24/h3-4,9,15,19,21H,5-8,10-12,25H2,1-2H3/t15-,19-,21+/m0/s1 | PDB
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| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T... |
US Patent US8980929 (2015)
BindingDB Entry DOI: 10.7270/Q2MK6BMJ |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476444
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:34.38,wD:7.7,(-9.19,-1.42,;-7.85,-.65,;-7.85,.89,;-6.52,-1.42,;-5.19,-.65,;-3.85,-1.42,;-2.52,-.65,;-1.18,-1.42,;-1.18,-2.96,;-2.52,-3.73,;.15,-3.73,;.15,-5.27,;1.48,-6.04,;2.82,-5.27,;4.28,-4.79,;5.19,-6.04,;4.28,-7.29,;4.68,-8.77,;3.59,-9.86,;2.1,-9.46,;1.01,-10.55,;1.41,-12.04,;2.9,-12.44,;3.99,-11.35,;2.82,-6.81,;2.82,-3.73,;1.48,-2.96,;.15,-.65,;1.48,-1.42,;.15,.89,;-1.18,1.66,;-1.18,3.2,;.15,3.97,;1.48,3.2,;1.48,1.66,;2.82,.89,;2.82,-.65,;4.15,1.66,;5.48,.89,;6.82,1.66,;8.28,1.18,;9.19,2.43,;8.28,3.68,;6.82,3.2,;.15,5.51,;1.48,6.28,;-1.18,6.28,;-1.18,7.82,;.15,8.59,;.15,10.13,;-1.18,10.9,;-1.18,12.44,;-2.52,10.13,;-3.85,10.9,;-2.52,8.59,;-3.85,7.82,)| Show InChI InChI=1S/C44H61ClN6O4S/c1-32-16-17-39(40(45)33(32)2)55-43(54)50-25-26-51(38(30-50)41(52)46-28-36-14-11-27-56-36)42(53)37(15-9-10-23-47(3)4)48(5)35-18-20-44(21-19-35)22-24-49(31-44)29-34-12-7-6-8-13-34/h6-8,11-14,16-17,27,35,37-38H,9-10,15,18-26,28-31H2,1-5H3,(H,46,52)/t35?,37-,38+,44?/m1/s1 | PDB
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476449
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)Show SMILES CC(C)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r,wU:34.38,wD:8.8,(-8.02,.97,;-6.69,.2,;-5.36,.97,;-6.69,-1.34,;-5.36,-2.11,;-4.02,-1.34,;-2.69,-2.11,;-1.36,-1.34,;-.02,-2.11,;-.02,-3.65,;-1.36,-4.42,;-1.36,-5.96,;-2.69,-6.73,;-4.02,-5.96,;-5.49,-5.49,;-6.39,-6.73,;-5.49,-7.98,;-5.89,-9.46,;-7.37,-9.86,;-8.46,-8.77,;-9.95,-9.17,;-10.35,-10.66,;-9.26,-11.75,;-7.77,-11.35,;-4.02,-7.5,;-4.02,-4.42,;-2.69,-3.65,;1.31,-1.34,;2.64,-2.11,;1.31,.2,;-.02,.97,;-.02,2.51,;1.31,3.28,;2.64,2.51,;2.64,.97,;3.98,.2,;3.98,-1.34,;5.31,.97,;6.65,.2,;7.98,.97,;7.98,2.51,;9.44,2.98,;10.35,1.74,;9.44,.49,;1.31,4.82,;2.64,5.59,;-.02,5.59,;-.02,7.13,;1.31,7.9,;1.31,9.44,;-.02,10.21,;-.02,11.75,;-1.36,9.44,;-2.69,10.21,;-1.36,7.9,;-2.69,7.13,)| Show InChI InChI=1S/C44H61ClN6O4S/c1-31(2)46-22-9-8-14-37(48-35-17-19-44(20-18-35)21-23-49(30-44)28-34-11-6-5-7-12-34)42(53)51-25-24-50(29-38(51)41(52)47-27-36-13-10-26-56-36)43(54)55-39-16-15-32(3)33(4)40(39)45/h5-7,10-13,15-16,26,31,35,37-38,46,48H,8-9,14,17-25,27-30H2,1-4H3,(H,47,52)/t35?,37-,38+,44?/m1/s1 | PDB
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476515
((2S)-N-[(3-chloro-1H-indol-5- yl)methyl]-1-[N-(1-m...)Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:41| | PDB
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617800
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N- ...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617982
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES CC(c1cnc(nc1C)N1C[C@H]2C[C@H]2C1=O)n1cc(NC(=O)c2nc(cnc2CO)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617907
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-m...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1)n1cc(NC(=O)c2nc(cnc2C)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617914
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES COCc1nnc(nc1C(=O)Nc1cnn(c1)C(C)c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)-c1c(F)c(Cl)ccc1C(F)F | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617915
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(F)c1C)n1cc(NC(=O)c2nc(cnc2C)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617919
(6-(3-Chloro-6-(difluoromethoxy)-2-fluorophenyl)-3-...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1)n1cc(NC(=O)c2nc(cnc2C)-c2c(OC(F)F)ccc(Cl)c2F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617867
(4-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-1-m...)Show SMILES CC(c1cnc(nc1C)N1C[C@H]2C[C@H]2C1=O)n1cc(NC(=O)c2nc(cc(=O)n2C)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617998
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES CC(O)c1ncc(nc1C(=O)Nc1cnn(c1)C(C)c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1)-c1c(F)c(Cl)ccc1C(F)F | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
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Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617929
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c2CCCc12)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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UniChem
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM618031
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)c(C)c1C)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476516
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,34.50,c:2,(-2.06,7.06,;-1.29,5.73,;-1.76,4.26,;-.52,3.36,;.73,4.26,;.25,5.73,;1.02,7.06,;2.56,7.06,;3.33,8.4,;2.56,9.73,;1.02,9.73,;.25,8.4,;-.52,1.82,;-1.85,1.05,;-1.85,-.49,;-.52,-1.26,;.82,-.49,;.82,1.05,;2.15,-1.26,;2.15,-2.8,;3.48,-.49,;4.82,-1.26,;6.15,-.49,;6.15,1.05,;7.48,1.82,;8.82,1.05,;10.28,1.53,;11.19,.28,;10.28,-.97,;10.68,-2.45,;8.82,-.49,;7.48,-1.26,;-.52,-2.8,;.82,-3.57,;-1.85,-3.57,;-3.19,-2.8,;-4.52,-3.57,;-5.85,-2.8,;-7.19,-3.57,;-8.52,-2.8,;-8.52,-1.26,;-9.85,-.49,;-11.19,-1.26,;-11.19,-2.8,;-9.85,-3.57,;-1.85,-5.11,;-.52,-5.88,;-.52,-7.42,;.82,-8.19,;2.15,-7.42,;3.48,-8.19,;3.48,-9.73,;2.15,-5.88,;.82,-5.11,)| | PDB
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| US Patent
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MERCK SHARP & DOHME CORP.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin... |
US Patent US10875851 (2020)
BindingDB Entry DOI: 10.7270/Q2JD50W8 |
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Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617836
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES Cc1c(Cn2cc(NC(=O)c3cncc(n3)-c3c(F)c(Cl)ccc3C(F)F)cn2)ccc(N2C[C@H]3C[C@H]3C2=O)c1C | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617846
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-m...)Show SMILES CC(c1ccc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)n1cc(NC(=O)c2nc(cnc2C)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617854
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-N-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1)n1cc(NC(=O)c2cncc(n2)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617888
(6-(3-Chloro-6-(difluoromethyl)-2-fluorophenyl)-3-(...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)n1)n1cc(NC(=O)c2nc(cnc2C(F)F)-c2c(F)c(Cl)ccc2C(F)F)cn1 | PDB
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| | n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM617892
(6-(3-Chloro-6-(difluoromethoxy)-2-fluorophenyl)-N-...)Show SMILES CC(c1cnc(N2C[C@H]3C[C@H]3C2=O)c(C)c1C)n1cc(NC(=O)c2cncc(n2)-c2c(OC(F)F)ccc(Cl)c2F)cn1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2DB8609 |
More data for this
Ligand-Target Pair | |
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