Found 1925 hits of ic50 for UniProtKB: P00748 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
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
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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
UniProtKB/SwissProt
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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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| PC cid
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UniChem
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
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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antibodypedia
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| PC cid
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UniChem
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
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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| PC cid
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UniChem
| US Patent
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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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| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM476434
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,wD:7.7,(-9.19,-.65,;-7.85,.12,;-7.85,1.66,;-6.52,-.65,;-5.19,.12,;-3.85,-.65,;-2.52,.12,;-1.18,-.65,;-1.18,-2.19,;.15,-2.96,;.15,-4.5,;1.48,-5.27,;2.82,-4.5,;4.28,-4.02,;5.19,-5.27,;4.28,-6.52,;4.68,-8,;3.59,-9.09,;2.1,-8.69,;1.01,-9.78,;1.41,-11.27,;2.9,-11.67,;3.99,-10.58,;2.82,-6.04,;2.82,-2.96,;1.48,-2.19,;.15,.12,;1.48,-.65,;.15,1.66,;-1.18,2.43,;-1.18,3.97,;.15,4.74,;1.48,3.97,;1.48,2.43,;2.82,1.66,;2.82,.12,;4.15,2.43,;5.48,1.66,;6.82,2.43,;6.82,3.97,;8.28,4.45,;9.19,3.2,;8.28,1.95,;.15,6.28,;1.48,7.05,;-1.18,7.05,;-1.18,8.59,;.15,9.36,;.15,10.9,;-1.18,11.67,;-2.52,10.9,;-2.52,9.36,;-3.85,8.59,)| Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/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)) | BDBM476441
(2-chlorophenyl (3S)-4-(N-cyclohexyl- 6-piperidin-1...)Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCCCC1 |r| Show InChI InChI=1S/C34H48ClN5O4S/c35-28-15-5-6-17-31(28)44-34(43)39-21-22-40(30(25-39)32(41)36-24-27-14-11-23-45-27)33(42)29(37-26-12-3-1-4-13-26)16-7-10-20-38-18-8-2-9-19-38/h5-6,11,14-15,17,23,26,29-30,37H,1-4,7-10,12-13,16,18-22,24-25H2,(H,36,41)/t29-,30+/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)) | BDBM476446
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-cyclohexyl...)Show SMILES CC(C)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C34H50ClN5O4S/c1-23(2)36-17-9-8-14-28(38-26-11-6-5-7-12-26)33(42)40-19-18-39(22-29(40)32(41)37-21-27-13-10-20-45-27)34(43)44-30-16-15-24(3)25(4)31(30)35/h10,13,15-16,20,23,26,28-29,36,38H,5-9,11-12,14,17-19,21-22H2,1-4H3,(H,37,41)/t28-,29+/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)) | BDBM476479
((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:16.20,1.0,wD:5.6,29.40,c:2,(-1.87,8.17,;-1.1,6.83,;-1.57,5.37,;-.33,4.46,;.92,5.37,;.44,6.83,;1.21,8.17,;2.7,7.77,;3.79,8.86,;3.39,10.35,;1.9,10.74,;.81,9.66,;-.33,2.92,;-1.66,2.15,;-1.66,.61,;-.33,-.16,;1.01,.61,;1.01,2.15,;2.34,-.16,;2.34,-1.7,;3.67,.61,;5.01,-.16,;6.49,.24,;7.69,-.73,;8.98,.11,;8.58,1.6,;7.05,1.68,;-.33,-1.7,;1.01,-2.47,;-1.66,-2.47,;-3,-1.7,;-4.33,-2.47,;-5.66,-1.7,;-7,-2.47,;-8.33,-1.7,;-9.66,-2.47,;-8.33,-.16,;-1.66,-4.01,;-.33,-4.78,;-.33,-6.32,;1.01,-7.09,;2.34,-6.32,;2.5,-7.85,;4.01,-8.17,;4.78,-6.83,;6.32,-6.83,;7.09,-8.17,;6.69,-9.66,;7.78,-10.74,;9.26,-10.35,;9.66,-8.86,;8.57,-7.77,;3.75,-5.69,;2.34,-4.78,;1.01,-4.01,)| 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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476432
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:14.17,27.41,(5.98,7.7,;4.65,8.47,;4.65,10.01,;3.31,10.78,;1.98,10.01,;1.98,8.47,;3.31,7.7,;3.31,6.16,;1.98,5.39,;.64,6.16,;1.98,3.85,;.64,3.08,;.64,1.54,;1.98,.77,;3.31,1.54,;3.31,3.08,;4.65,.77,;4.65,-.77,;5.98,1.54,;7.31,.77,;8.65,1.54,;8.65,3.08,;10.11,3.56,;11.02,2.31,;10.11,1.06,;1.98,-.77,;3.31,-1.54,;.64,-1.54,;.64,-3.08,;-.69,-3.85,;-.69,-5.39,;-2.02,-6.16,;-2.02,-7.7,;-3.36,-8.47,;-3.36,-10.01,;-2.02,-10.78,;-.69,-10.01,;-.69,-8.47,;-.69,-.77,;-2.02,-1.54,;-2.02,-3.08,;-3.36,-3.85,;-4.69,-3.08,;-6.15,-2.6,;-7.06,-3.85,;-6.15,-5.1,;-6.55,-6.58,;-8.04,-6.98,;-9.13,-5.89,;-10.62,-6.29,;-11.02,-7.78,;-9.93,-8.87,;-8.44,-8.47,;-4.69,-4.62,;-4.69,-1.54,;-3.36,-.77,)| Show InChI InChI=1S/C44H59ClN6O4S/c45-37-15-5-6-17-40(37)55-43(54)50-27-28-51(39(32-50)41(52)46-30-36-14-11-29-56-36)42(53)38(16-7-10-25-48-23-8-2-9-24-48)47-35-18-20-44(21-19-35)22-26-49(33-44)31-34-12-3-1-4-13-34/h1,3-6,11-15,17,29,35,38-39,47H,2,7-10,16,18-28,30-33H2,(H,46,52)/t35?,38-,39+,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)) | BDBM476422
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r,wU:33.37,7.7,(-3.36,-9.43,;-2.02,-8.66,;-.69,-9.43,;-2.02,-7.12,;-.69,-6.35,;-.69,-4.81,;.64,-4.04,;.64,-2.5,;-.69,-1.73,;-2.02,-2.5,;-2.02,-4.04,;-3.36,-4.81,;-4.69,-4.04,;-6.15,-3.56,;-7.06,-4.81,;-6.15,-6.05,;-6.55,-7.54,;-8.04,-7.94,;-9.13,-6.85,;-10.62,-7.25,;-11.02,-8.74,;-9.93,-9.82,;-8.44,-9.43,;-4.69,-5.58,;-4.69,-2.5,;-3.36,-1.73,;1.98,-1.73,;3.31,-2.5,;1.98,-.19,;.64,.58,;.64,2.12,;1.98,2.89,;3.31,2.12,;3.31,.58,;4.65,-.19,;4.65,-1.73,;5.98,.58,;7.31,-.19,;8.65,.58,;8.65,2.12,;10.11,2.6,;11.02,1.35,;10.11,.11,;1.98,4.43,;.64,5.2,;3.31,5.2,;3.31,6.74,;1.98,7.51,;1.98,9.05,;3.31,9.82,;4.65,9.05,;4.65,7.51,;5.98,6.74,)| Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/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)) | BDBM476431
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.25,(5.33,5.89,;6.67,5.12,;6.67,3.58,;5.33,2.81,;5.33,1.27,;4,.5,;2.67,1.27,;1.33,.5,;1.33,-1.04,;,1.27,;,2.81,;-1.33,3.58,;-2.67,2.81,;-2.67,1.27,;-1.33,.5,;-1.33,-1.04,;,-1.81,;-2.67,-1.81,;-4,-1.04,;-5.33,-1.81,;-6.67,-1.04,;-8,-1.81,;-9.34,-1.04,;-10.67,-1.81,;-9.34,.5,;-2.67,-3.35,;-4,-4.12,;-1.33,-4.12,;-1.33,-5.66,;,-6.43,;1.33,-5.66,;2.8,-5.18,;3.7,-6.43,;2.8,-7.67,;3.2,-9.16,;2.11,-10.25,;.62,-9.85,;-.47,-10.94,;-.07,-12.43,;1.42,-12.82,;2.51,-11.74,;1.33,-7.2,;1.33,-4.12,;,-3.35,;-1.33,5.12,;,5.89,;-2.67,5.89,;-2.67,7.43,;-1.33,8.2,;-1.33,9.74,;-2.67,10.51,;-2.67,12.05,;-4,12.82,;-5.33,12.05,;-5.33,10.51,;-4,9.74,;-4,8.2,;-5.33,7.43,;6.67,.5,;8,1.27,;8,2.81,;9.34,3.58,;10.67,2.81,)| Show InChI InChI=1S/C50H66ClN7O5/c1-54(2)26-11-10-16-42(55(3)40-21-23-50(24-22-40)25-27-56(35-50)33-36-12-6-5-7-13-36)48(60)58-29-28-57(49(61)63-44-20-19-38-14-8-9-15-41(38)46(44)51)34-43(58)47(59)53-32-37-17-18-39(31-52)45(30-37)62-4/h5-9,12-15,17-20,30,40,42-43H,10-11,16,21-29,31-35,52H2,1-4H3,(H,53,59)/t40?,42-,43+,50?/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)) | BDBM476453
(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](CCCCN2CCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C |r,wU:12.14,wD:25.37,(1.42,10.87,;1.42,9.33,;2.76,8.56,;2.76,7.02,;1.42,6.25,;1.42,4.71,;.09,3.94,;-1.24,4.71,;.09,2.4,;-1.24,1.63,;-1.24,.09,;.09,-.68,;1.42,.09,;1.42,1.63,;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,-2.22,;1.42,-2.99,;-1.24,-2.99,;-2.58,-2.22,;-3.91,-2.99,;-5.24,-2.22,;-6.58,-2.99,;-7.91,-2.22,;-7.91,-.68,;-9.38,-.2,;-10.28,-1.45,;-9.38,-2.69,;-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,;.09,7.02,;-1.24,6.25,;.09,8.56,;-1.24,9.33,)| Show InChI InChI=1S/C45H61ClN6O4S/c1-33-15-16-40(41(46)34(33)2)56-44(55)51-26-27-52(39(31-51)42(53)47-29-37-13-10-28-57-37)43(54)38(14-6-7-22-49-23-8-9-24-49)48-36-17-19-45(20-18-36)21-25-50(32-45)30-35-11-4-3-5-12-35/h3-5,10-13,15-16,28,36,38-39,48H,6-9,14,17-27,29-32H2,1-2H3,(H,47,53)/t36?,38-,39+,45?/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)) | BDBM476399
(3-(aminomethyl)-2-chlorophenyl (3S)- 4-(N,3-dicycl...)Show SMILES NCc1cccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c1Cl |r| Show InChI InChI=1S/C33H46ClN5O4S/c34-30-24(20-35)11-7-15-29(30)43-33(42)38-16-17-39(28(22-38)31(40)36-21-26-14-8-18-44-26)32(41)27(19-23-9-3-1-4-10-23)37-25-12-5-2-6-13-25/h7-8,11,14-15,18,23,25,27-28,37H,1-6,9-10,12-13,16-17,19-22,35H2,(H,36,40)/t27-,28+/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)) | BDBM476417
(2-chlorophenyl (3S)-4-(N2- cyclohexyl-N6,N6-dimeth...)Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r| Show InChI InChI=1S/C31H44ClN5O4S/c1-35(2)17-9-8-15-26(34-23-11-4-3-5-12-23)30(39)37-19-18-36(31(40)41-28-16-7-6-14-25(28)32)22-27(37)29(38)33-21-24-13-10-20-42-24/h6-7,10,13-14,16,20,23,26-27,34H,3-5,8-9,11-12,15,17-19,21-22H2,1-2H3,(H,33,38)/t26-,27+/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)) | BDBM476423
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CNC(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r| Show InChI InChI=1S/C42H57ClN6O4S/c1-46(2)22-10-9-16-36(47(3)33-18-20-42(21-19-33)27-32(45-30-42)26-31-12-5-4-6-13-31)40(51)49-24-23-48(41(52)53-38-17-8-7-15-35(38)43)29-37(49)39(50)44-28-34-14-11-25-54-34/h4-8,11-15,17,25,32-33,36-37,45H,9-10,16,18-24,26-30H2,1-3H3,(H,44,50)/t32?,33?,36-,37+,42?/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)) | BDBM476474
((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)N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,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,;-3.13,-5.1,;-.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/C45H63N7O3S/c1-34-41(36-16-9-6-10-17-36)55-44(47-34)51-27-28-52(40(32-51)42(53)46-30-38-18-13-29-56-38)43(54)39(19-11-12-25-48(2)3)49(4)37-20-22-45(23-21-37)24-26-50(33-45)31-35-14-7-5-8-15-35/h5-10,13-18,29,34,37,39-41H,11-12,19-28,30-33H2,1-4H3,(H,46,53)/t34-,37?,39+,40-,41+,45?/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476447
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2,N6-bis(1-m...)Show SMILES CC(C)NCCCC[C@@H](NC(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl |r| Show InChI InChI=1S/C31H46ClN5O4S/c1-20(2)33-14-8-7-11-25(35-21(3)4)30(39)37-16-15-36(19-26(37)29(38)34-18-24-10-9-17-42-24)31(40)41-27-13-12-22(5)23(6)28(27)32/h9-10,12-13,17,20-21,25-26,33,35H,7-8,11,14-16,18-19H2,1-6H3,(H,34,38)/t25-,26+/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)) | BDBM476482
((2S)-4[(4S,5S)-5-(3-cyanophenyl)-4- methyl-4,5-dih...)Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(c1)C#N)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCCCC1 |r,c:2| Show InChI InChI=1S/C35H49N7O3S/c1-25-32(27-12-9-11-26(21-27)22-36)45-35(38-25)41-18-19-42(31(24-41)33(43)37-23-29-15-10-20-46-29)34(44)30(16-7-8-17-40(2)3)39-28-13-5-4-6-14-28/h9-12,15,20-21,25,28,30-32,39H,4-8,13-14,16-19,23-24H2,1-3H3,(H,37,43)/t25-,30+,31-,32+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476463
((2S)-1-[(2R)-2-[(4- carbamoylcyclohexyl)amino]-2-(...)Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCC(CC1)C(N)=O)[C@H]1CC[C@@H](CC1)N1CCCCC1 |r,wU:1.0,40.50,29.33,wD:5.6,43.51,16.20,c:2,(-1.65,7.11,;-.88,5.77,;-1.36,4.31,;-.11,3.4,;1.13,4.31,;.66,5.77,;1.43,7.11,;2.91,6.71,;4,7.8,;3.6,9.29,;2.12,9.69,;1.03,8.6,;-.11,1.86,;1.22,1.09,;1.22,-.45,;-.11,-1.22,;-1.45,-.45,;-1.45,1.09,;-2.78,-1.22,;-2.78,-2.76,;-4.12,-.45,;-5.45,-1.22,;-6.78,-.45,;-8.19,-1.07,;-9.22,.07,;-8.45,1.41,;-6.94,1.09,;-.11,-2.76,;-1.45,-3.53,;1.22,-3.53,;1.22,-5.07,;2.55,-5.84,;2.55,-7.38,;3.89,-8.15,;5.22,-7.38,;5.22,-5.84,;3.89,-5.07,;6.55,-8.15,;6.55,-9.69,;7.89,-7.38,;2.55,-2.76,;2.55,-1.22,;3.89,-.45,;5.22,-1.22,;5.22,-2.76,;3.89,-3.53,;6.55,-.45,;7.89,-1.22,;9.22,-.45,;9.22,1.09,;7.89,1.86,;6.55,1.09,)| Show InChI InChI=1S/C40H57N7O4S/c1-27-36(29-9-4-2-5-10-29)51-40(43-27)46-22-23-47(34(26-46)38(49)42-25-33-11-8-24-52-33)39(50)35(44-31-16-12-30(13-17-31)37(41)48)28-14-18-32(19-15-28)45-20-6-3-7-21-45/h2,4-5,8-11,24,27-28,30-32,34-36,44H,3,6-7,12-23,25-26H2,1H3,(H2,41,48)(H,42,49)/t27-,28-,30?,31?,32-,34-,35+,36+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM498923
(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 |r,wU:31.34,43.50,wD:7.7,(-9.19,-1.32,;-7.85,-.55,;-7.85,.99,;-6.52,-1.32,;-5.19,-.55,;-3.85,-1.32,;-2.52,-.55,;-1.18,-1.32,;-1.18,-2.86,;.15,-3.63,;.15,-5.17,;1.48,-5.94,;2.82,-5.17,;4.28,-4.69,;5.19,-5.94,;4.28,-7.18,;4.68,-8.67,;3.59,-9.76,;2.1,-9.36,;1.01,-10.45,;1.41,-11.94,;2.9,-12.34,;3.99,-11.25,;2.82,-6.71,;2.82,-3.63,;1.48,-2.86,;.15,-.55,;1.48,-1.32,;.15,.99,;-1.18,1.76,;-1.18,3.3,;.15,4.07,;.15,5.61,;-1.18,6.38,;-2.52,5.61,;-1.18,7.92,;.15,8.69,;.15,10.23,;-1.18,11,;-.41,12.34,;-1.95,12.34,;-2.52,10.23,;-2.52,8.69,;1.48,3.3,;1.48,1.76,;2.82,4.07,;2.82,5.61,;4.15,3.3,;5.48,4.07,;6.82,3.3,;6.82,1.76,;8.28,1.29,;9.19,2.53,;8.28,3.78,)| 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 | PDB
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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)
BindingDB Entry DOI: 10.7270/Q2QF8X0T |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476368
(US10875851, Example 24 | naphthalen-1-yl (3S)-3-{[...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2cccc3ccccc23)ccc1CN |r| Show InChI InChI=1S/C40H53N5O5/c1-49-37-24-29(19-20-31(37)25-41)26-42-38(46)35-27-44(40(48)50-36-18-10-14-30-13-8-9-17-33(30)36)21-22-45(35)39(47)34(23-28-11-4-2-5-12-28)43-32-15-6-3-7-16-32/h8-10,13-14,17-20,24,28,32,34-35,43H,2-7,11-12,15-16,21-23,25-27,41H2,1H3,(H,42,46)/t34-,35+/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)) | BDBM476433
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@H](N)CCCCN(C)C)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r| Show InChI InChI=1S/C33H43ClN6O5/c1-38(2)15-7-6-10-26(36)32(42)40-17-16-39(33(43)45-28-14-13-23-8-4-5-9-25(23)30(28)34)21-27(40)31(41)37-20-22-11-12-24(19-35)29(18-22)44-3/h4-5,8-9,11-14,18,26-27H,6-7,10,15-17,19-21,35-36H2,1-3H3,(H,37,41)/t26-,27+/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)) | BDBM476523
((2S)-N-[4-(aminomethyl)-3- chlorobenzyl]-1-[N-(1-m...)Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:39| Show InChI InChI=1S/C37H54ClN7O3/c1-26(2)41-32(14-8-11-19-43-17-9-5-10-18-43)36(47)45-21-20-44(37-42-27(3)34(48-37)29-12-6-4-7-13-29)25-33(45)35(46)40-24-28-15-16-30(23-39)31(38)22-28/h4,6-7,12-13,15-16,22,26-27,32-34,41H,5,8-11,14,17-21,23-25,39H2,1-3H3,(H,40,46)/t27-,32+,33-,34+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476406
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCCCC1)C1CCN(CC1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H44ClN5O6S2/c34-27-10-4-5-11-29(27)45-33(42)37-18-19-39(28(22-37)31(40)35-21-25-9-6-20-46-25)32(41)30(36-24-7-2-1-3-8-24)23-14-16-38(17-15-23)47(43,44)26-12-13-26/h4-6,9-11,20,23-24,26,28,30,36H,1-3,7-8,12-19,21-22H2,(H,35,40)/t28-,30+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476474
((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)N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:16.20,1.0,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,;-3.13,-5.1,;-.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/C45H63N7O3S/c1-34-41(36-16-9-6-10-17-36)55-44(47-34)51-27-28-52(40(32-51)42(53)46-30-38-18-13-29-56-38)43(54)39(19-11-12-25-48(2)3)49(4)37-20-22-45(23-21-37)24-26-50(33-45)31-35-14-7-5-8-15-35/h5-10,13-18,29,34,37,39-41H,11-12,19-28,30-33H2,1-4H3,(H,46,53)/t34-,37?,39+,40-,41+,45?/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476439
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCOCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1 |r,wU:14.17,wD:27.41,(5.31,7.9,;3.98,8.67,;3.98,10.21,;2.64,10.98,;1.31,10.21,;1.31,8.67,;2.64,7.9,;2.64,6.36,;1.31,5.59,;-.02,6.36,;1.31,4.05,;-.02,3.28,;-.02,1.74,;1.31,.97,;2.64,1.74,;2.64,3.28,;3.98,.97,;3.98,-.57,;5.31,1.74,;6.65,.97,;7.98,1.74,;7.98,3.28,;9.44,3.75,;10.35,2.51,;9.44,1.26,;1.31,-.57,;2.64,-1.34,;-.02,-1.34,;-1.36,-.57,;-1.36,.97,;-2.69,1.74,;-2.69,3.28,;-4.02,4.05,;-4.02,5.59,;-5.36,6.36,;-6.69,5.59,;-6.69,4.05,;-5.36,3.28,;-.02,-2.88,;-1.36,-3.65,;-1.36,-5.19,;-2.69,-5.96,;-4.02,-5.19,;-5.49,-4.72,;-6.39,-5.96,;-5.49,-7.21,;-5.89,-8.69,;-7.37,-9.09,;-8.46,-8,;-9.95,-8.4,;-10.35,-9.89,;-9.26,-10.98,;-7.77,-10.58,;-4.02,-6.73,;-4.02,-3.65,;-2.69,-2.88,)| Show InChI InChI=1S/C43H57ClN6O5S/c44-36-12-4-5-14-39(36)55-42(53)49-22-23-50(38(31-49)40(51)45-29-35-11-8-28-56-35)41(52)37(13-6-7-20-47-24-26-54-27-25-47)46-34-15-17-43(18-16-34)19-21-48(32-43)30-33-9-2-1-3-10-33/h1-5,8-12,14,28,34,37-38,46H,6-7,13,15-27,29-32H2,(H,45,51)/t34?,37-,38+,43?/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)) | BDBM476426
(3-(aminomethyl)-2-chlorophenyl (3S)- 4-[N2-(2-benz...)Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc(CN)c1Cl |r,wU:35.39,wD:9.9,(-9.85,-4,;-8.52,-3.23,;-9.29,-1.89,;-7.75,-4.56,;-7.19,-2.46,;-5.85,-3.23,;-4.52,-2.46,;-3.19,-3.23,;-1.85,-2.46,;-.52,-3.23,;-.52,-4.77,;.82,-5.54,;.82,-7.08,;2.15,-7.85,;3.48,-7.08,;3.48,-8.62,;4.95,-9.09,;5.85,-7.85,;7.34,-7.45,;7.74,-5.96,;9.23,-5.56,;9.62,-4.07,;8.54,-2.99,;7.05,-3.38,;6.65,-4.87,;4.95,-6.6,;3.48,-5.54,;2.15,-4.77,;.82,-2.46,;2.15,-3.23,;.82,-.92,;-.52,-.15,;-.52,1.39,;.82,2.16,;2.15,1.39,;2.15,-.15,;3.48,-.92,;3.48,-2.46,;4.82,-.15,;6.15,-.92,;7.48,-.15,;7.48,1.39,;8.95,1.87,;9.85,.62,;8.95,-.62,;.82,3.7,;2.15,4.47,;-.52,4.47,;-.52,6.01,;.82,6.78,;.82,8.32,;-.52,9.09,;-1.85,8.32,;-3.19,9.09,;-4.52,8.32,;-1.85,6.78,;-3.19,6.01,)| Show InChI InChI=1S/C41H56ClN7O6S2/c1-57(53,54)45-20-6-5-13-34(46-32-15-17-41(18-16-32)19-21-47(29-41)27-30-9-3-2-4-10-30)39(51)49-23-22-48(28-35(49)38(50)44-26-33-12-8-24-56-33)40(52)55-36-14-7-11-31(25-43)37(36)42/h2-4,7-12,14,24,32,34-35,45-46H,5-6,13,15-23,25-29,43H2,1H3,(H,44,50)/t32?,34-,35+,41?/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)) | BDBM476527
((2S)-[N-cyclohexyl-3-(1- cyclohexylpiperidin-4-yl)...)Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCN(CC1)C1CCCCC1)NC1CCCCC1 |r,c:2| Show InChI InChI=1S/C40H58N6O3S/c1-29-37(31-12-5-2-6-13-31)49-40(42-29)45-23-24-46(36(28-45)38(47)41-27-34-18-11-25-50-34)39(48)35(43-32-14-7-3-8-15-32)26-30-19-21-44(22-20-30)33-16-9-4-10-17-33/h2,5-6,11-13,18,25,29-30,32-33,35-37,43H,3-4,7-10,14-17,19-24,26-28H2,1H3,(H,41,47)/t29-,35+,36-,37+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476514
((2S)-N-(3-chlorobenzyl)-4-[(4S,5S)-4- methyl-5-phe...)Show SMILES CCC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:38| Show InChI InChI=1S/C37H53ClN6O3/c1-4-27(2)40-32(18-9-12-21-42-19-10-6-11-20-42)36(46)44-23-22-43(37-41-28(3)34(47-37)30-15-7-5-8-16-30)26-33(44)35(45)39-25-29-14-13-17-31(38)24-29/h5,7-8,13-17,24,27-28,32-34,40H,4,6,9-12,18-23,25-26H2,1-3H3,(H,39,45)/t27?,28-,32+,33-,34+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476407
(2-chlorophenyl (3S)-4-[(2R)-2- (cyclohexylamino)-2...)Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r| Show InChI InChI=1S/C33H46ClN5O6S2/c1-23(2)47(43,44)38-16-14-24(15-17-38)30(36-25-9-4-3-5-10-25)32(41)39-19-18-37(33(42)45-29-13-7-6-12-27(29)34)22-28(39)31(40)35-21-26-11-8-20-46-26/h6-8,11-13,20,23-25,28,30,36H,3-5,9-10,14-19,21-22H2,1-2H3,(H,35,40)/t28-,30+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476388
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r| Show InChI InChI=1S/C40H52ClN5O5/c1-50-36-23-28(16-17-30(36)24-42)25-43-38(47)34-26-45(40(49)51-35-19-18-29-12-8-9-15-32(29)37(35)41)20-21-46(34)39(48)33(22-27-10-4-2-5-11-27)44-31-13-6-3-7-14-31/h8-9,12,15-19,23,27,31,33-34,44H,2-7,10-11,13-14,20-22,24-26,42H2,1H3,(H,43,47)/t33-,34+/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)) | BDBM476436
(1-chloronaphthalen-2-yl (3S)-4-{N2- [4-(aminomethy...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)NC2CCC(CN)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.25,(5.33,2.7,;6.67,1.93,;6.67,.39,;5.33,-.38,;5.33,-1.92,;4,-2.69,;2.67,-1.92,;1.33,-2.69,;1.33,-4.23,;,-1.92,;,-.38,;-1.33,.39,;-2.67,-.38,;-2.67,-1.92,;-1.33,-2.69,;-1.33,-4.23,;,-5,;-2.67,-5,;-4,-4.23,;-5.33,-5,;-6.67,-4.23,;-8,-5,;-9.34,-4.23,;-10.67,-5,;-9.34,-2.69,;-2.67,-6.54,;-1.33,-7.31,;-1.33,-8.85,;,-9.62,;1.33,-8.85,;2.67,-9.62,;4,-8.85,;1.33,-7.31,;,-6.54,;-1.33,1.93,;,2.7,;-2.67,2.7,;-2.67,4.24,;-1.33,5.01,;-1.33,6.54,;-2.67,7.31,;-2.67,8.85,;-4,9.62,;-5.33,8.85,;-5.33,7.31,;-4,6.54,;-4,5.01,;-5.33,4.24,;6.67,-2.69,;8,-1.92,;8,-.38,;9.34,.39,;10.67,-.38,)| Show InChI InChI=1S/C40H56ClN7O5/c1-46(2)19-7-6-10-33(45-31-16-12-27(23-42)13-17-31)39(50)48-21-20-47(40(51)53-35-18-15-29-8-4-5-9-32(29)37(35)41)26-34(48)38(49)44-25-28-11-14-30(24-43)36(22-28)52-3/h4-5,8-9,11,14-15,18,22,27,31,33-34,45H,6-7,10,12-13,16-17,19-21,23-26,42-43H2,1-3H3,(H,44,49)/t27?,31?,33-,34+/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)) | BDBM476518
((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)NCc1cc2cnccc2s1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1 |r,wU:16.20,1.0,wD:5.6,33.49,c:2,(-1.91,7.06,;-1.14,5.73,;-1.62,4.26,;-.37,3.36,;.87,4.26,;.4,5.73,;1.17,7.06,;2.71,7.06,;3.48,8.4,;2.71,9.73,;1.17,9.73,;.4,8.4,;-.37,1.82,;-1.71,1.05,;-1.71,-.49,;-.37,-1.26,;.96,-.49,;.96,1.05,;2.29,-1.26,;2.29,-2.8,;3.63,-.49,;4.96,-1.26,;6.3,-.49,;6.46,1.04,;7.96,1.36,;8.73,2.69,;10.27,2.69,;11.04,1.36,;10.27,.03,;8.73,.03,;7.7,-1.12,;-.37,-2.8,;.96,-3.57,;-1.71,-3.57,;-3.04,-2.8,;-4.37,-3.57,;-5.71,-2.8,;-7.04,-3.57,;-8.38,-2.8,;-8.38,-1.26,;-9.71,-.49,;-11.04,-1.26,;-11.04,-2.8,;-9.71,-3.57,;-1.71,-5.11,;-.37,-5.88,;-.37,-7.42,;.96,-8.19,;2.29,-7.42,;3.63,-8.19,;3.63,-9.73,;2.29,-5.88,;.96,-5.11,)| Show InChI InChI=1S/C41H58N8O3S/c1-29-38(31-10-4-2-5-11-31)52-41(45-29)48-22-23-49(36(28-48)39(50)44-27-34-24-32-26-43-18-17-37(32)53-34)40(51)35(46-33-15-13-30(25-42)14-16-33)12-6-9-21-47-19-7-3-8-20-47/h2,4-5,10-11,17-18,24,26,29-30,33,35-36,38,46H,3,6-9,12-16,19-23,25,27-28,42H2,1H3,(H,44,50)/t29-,30?,33?,35+,36-,38+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476373
(4-methylquinazolin-8-yl (3S)-4-(N,3- dicyclohexyl-...)Show SMILES Cc1ncnc2c(OC(=O)N3CCN([C@@H](C3)C(=O)NCc3cccs3)C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)cccc12 |r| Show InChI InChI=1S/C35H46N6O4S/c1-24-28-15-8-16-31(32(28)38-23-37-24)45-35(44)40-17-18-41(30(22-40)33(42)36-21-27-14-9-19-46-27)34(43)29(20-25-10-4-2-5-11-25)39-26-12-6-3-7-13-26/h8-9,14-16,19,23,25-26,29-30,39H,2-7,10-13,17-18,20-22H2,1H3,(H,36,42)/t29-,30+/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)) | BDBM476425
(1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[N2-(2-b...)Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc2CNCCc12 |r,wD:35.39,9.9,(.14,-10.29,;.91,-8.96,;2.24,-9.73,;1.68,-7.62,;-.43,-8.19,;-.43,-6.65,;-1.76,-5.88,;-1.76,-4.34,;-3.09,-3.57,;-3.09,-2.03,;-1.76,-1.26,;-.43,-2.03,;-.43,-3.57,;.91,-4.34,;2.24,-3.57,;2.24,-5.11,;3.7,-5.58,;4.61,-4.34,;6.1,-3.94,;7.19,-5.03,;6.79,-6.52,;7.88,-7.6,;9.36,-7.21,;9.76,-5.72,;8.67,-4.63,;3.7,-3.09,;2.24,-2.03,;.91,-1.26,;-4.43,-1.26,;-5.76,-2.03,;-4.43,.28,;-3.09,1.05,;-3.09,2.59,;-4.43,3.36,;-5.76,2.59,;-5.76,1.05,;-7.1,.28,;-8.43,1.05,;-7.1,-1.26,;-8.43,-2.03,;-8.43,-3.57,;-7.18,-4.47,;-7.66,-5.94,;-9.2,-5.94,;-9.68,-4.47,;-4.43,4.9,;-3.09,5.67,;-5.76,5.67,;-5.76,7.21,;-4.43,7.98,;-4.43,9.52,;-5.76,10.29,;-7.1,9.52,;-8.43,10.29,;-9.76,9.52,;-9.76,7.98,;-8.43,7.21,;-7.1,7.98,)| Show InChI InChI=1S/C43H59N7O6S2/c1-58(54,55)46-21-6-5-13-37(47-34-15-18-43(19-16-34)20-23-48(31-43)29-32-9-3-2-4-10-32)41(52)50-25-24-49(30-38(50)40(51)45-28-35-12-8-26-57-35)42(53)56-39-14-7-11-33-27-44-22-17-36(33)39/h2-4,7-12,14,26,34,37-38,44,46-47H,5-6,13,15-25,27-31H2,1H3,(H,45,51)/t34?,37-,38+,43?/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)) | BDBM476418
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN |r,wU:9.8,wD:17.27,(8.67,5.89,;7.34,5.12,;7.34,3.58,;6,2.81,;6,1.27,;4.67,.5,;3.33,1.27,;2,.5,;2,-1.04,;.67,1.27,;.67,2.81,;-.67,3.58,;-2,2.81,;-2,1.27,;-.67,.5,;-.67,-1.04,;.67,-1.81,;-2,-1.81,;-3.33,-1.04,;-4.67,-1.81,;-6,-1.04,;-7.34,-1.81,;-8.67,-1.04,;-10,-1.81,;-10,-3.35,;-11.34,-1.04,;-10,-.27,;-2,-3.35,;-.67,-4.12,;-.67,-5.66,;.67,-6.43,;2,-5.66,;3.47,-5.18,;4.37,-6.43,;3.47,-7.67,;3.86,-9.16,;2.77,-10.25,;1.29,-9.85,;.2,-10.94,;.6,-12.43,;2.08,-12.82,;3.17,-11.74,;2,-7.2,;2,-4.12,;.67,-3.35,;-.67,5.12,;.67,5.89,;-2,5.89,;-2,7.43,;-.67,8.2,;-.67,9.74,;-2,10.51,;-2,12.05,;-3.33,12.82,;-4.67,12.05,;-4.67,10.51,;-3.33,9.74,;-3.33,8.2,;-4.67,7.43,;7.34,.5,;8.67,1.27,;8.67,2.81,;10,3.58,;11.34,2.81,)| Show InChI InChI=1S/C48H62ClN7O7S/c1-62-43-28-35(15-16-37(43)29-50)30-51-45(57)41-32-55(47(59)63-42-18-17-36-12-6-7-13-39(36)44(42)49)26-27-56(41)46(58)40(14-8-9-24-52-64(2,60)61)53-38-19-21-48(22-20-38)23-25-54(33-48)31-34-10-4-3-5-11-34/h3-7,10-13,15-18,28,38,40-41,52-53H,8-9,14,19-27,29-33,50H2,1-2H3,(H,51,57)/t38?,40-,41+,48?/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)) | BDBM476459
((2S)-1-[N-(1-methylethyl)-6-piperidin- 1-yl-D-norl...)Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:35| Show InChI InChI=1S/C34H50N6O3S/c1-25(2)36-29(16-8-11-19-38-17-9-5-10-18-38)33(42)40-21-20-39(24-30(40)32(41)35-23-28-15-12-22-44-28)34-37-26(3)31(43-34)27-13-6-4-7-14-27/h4,6-7,12-15,22,25-26,29-31,36H,5,8-11,16-21,23-24H2,1-3H3,(H,35,41)/t26-,29+,30-,31+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476517
((2S)-1-[N-(1-methylethyl)-6-piperidin- 1-yl-D-norl...)Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc2cnccc2s1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:40| Show InChI InChI=1S/C37H51N7O3S/c1-26(2)40-31(14-8-11-19-42-17-9-5-10-18-42)36(46)44-21-20-43(37-41-27(3)34(47-37)28-12-6-4-7-13-28)25-32(44)35(45)39-24-30-22-29-23-38-16-15-33(29)48-30/h4,6-7,12-13,15-16,22-23,26-27,31-32,34,40H,5,8-11,14,17-21,24-25H2,1-3H3,(H,39,45)/t27-,31+,32-,34+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476372
(US10875851, Example 28 | naphthalen-1-yl (3S)-3-{[...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2cccc3ccccc23)ccc1CN |r,wU:9.8,wD:17.26,(4,7.05,;5.33,6.28,;5.33,4.74,;4,3.97,;4,2.43,;2.67,1.66,;1.33,2.43,;,1.66,;,.12,;-1.33,2.43,;-1.33,3.97,;-2.67,4.74,;-4,3.97,;-4,2.43,;-2.67,1.66,;-2.67,.12,;-1.33,-.65,;-4,-.65,;-5.33,.12,;-6.67,-.65,;-8,.12,;-9.34,-.65,;-9.34,-2.19,;-8,-2.96,;-6.67,-2.19,;-4,-2.19,;-2.67,-2.96,;-2.67,-4.5,;-1.33,-5.27,;,-4.5,;1.46,-4.02,;2.37,-5.27,;1.46,-6.52,;1.86,-8,;.77,-9.09,;-.71,-8.69,;-1.8,-9.78,;-1.4,-11.27,;.08,-11.67,;1.17,-10.58,;,-6.04,;,-2.96,;-1.33,-2.19,;-2.67,6.28,;-1.33,7.05,;-4,7.05,;-4,8.59,;-2.67,9.36,;-2.67,10.9,;-4,11.67,;-5.33,10.9,;-6.67,11.67,;-8,10.9,;-8,9.36,;-6.67,8.59,;-5.33,9.36,;5.33,1.66,;6.67,2.43,;6.67,3.97,;8,4.74,;9.34,3.97,)| Show InChI InChI=1S/C50H64N6O5/c1-60-46-30-38(19-20-40(46)31-51)32-52-47(57)44-34-55(49(59)61-45-18-10-16-39-15-8-9-17-42(39)45)27-28-56(44)48(58)43(29-36-11-4-2-5-12-36)53-41-21-23-50(24-22-41)25-26-54(35-50)33-37-13-6-3-7-14-37/h3,6-10,13-20,30,36,41,43-44,53H,2,4-5,11-12,21-29,31-35,51H2,1H3,(H,52,57)/t41?,43-,44+,50?/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)) | BDBM476380
(1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-(N,3-dic...)Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2CNCCc12 |r| Show InChI InChI=1S/C35H49N5O4S/c41-33(37-23-28-14-8-20-45-28)31-24-39(35(43)44-32-15-7-11-26-22-36-17-16-29(26)32)18-19-40(31)34(42)30(21-25-9-3-1-4-10-25)38-27-12-5-2-6-13-27/h7-8,11,14-15,20,25,27,30-31,36,38H,1-6,9-10,12-13,16-19,21-24H2,(H,37,41)/t30-,31+/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)) | BDBM476420
(3-(aminomethyl)phenyl (3S)-3-{[4- (aminomethyl)-3-...)Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2cccc(CN)c2)ccc1CN |r,wU:9.8,wD:17.27,(11.34,.97,;10,.2,;8.67,.97,;7.34,.2,;6,.97,;4.67,.2,;3.33,.97,;2,.2,;2,-1.34,;.67,.97,;.67,2.51,;-.67,3.28,;-2,2.51,;-2,.97,;-.67,.2,;-.67,-1.34,;.67,-2.11,;-2,-2.11,;-3.33,-1.34,;-4.67,-2.11,;-6,-1.34,;-7.34,-2.11,;-8.67,-1.34,;-10,-2.11,;-10.77,-.78,;-11.34,-2.88,;-9.23,-3.44,;-2,-3.65,;-.67,-4.42,;-.67,-5.96,;.67,-6.73,;2,-5.96,;3.47,-5.49,;4.37,-6.73,;3.47,-7.98,;3.86,-9.46,;5.35,-9.86,;5.75,-11.35,;7.24,-11.75,;8.33,-10.66,;7.93,-9.17,;6.44,-8.77,;2,-7.5,;2,-4.42,;.67,-3.65,;-.67,4.82,;.67,5.59,;-2,5.59,;-2,7.13,;-.67,7.9,;-.67,9.44,;-2,10.21,;-3.33,9.44,;-4.67,10.21,;-4.67,11.75,;-3.33,7.9,;6,2.51,;7.34,3.28,;8.67,2.51,;10,3.28,;11.34,2.51,)| Show InChI InChI=1S/C45H64N8O7S/c1-59-41-26-35(14-15-36(41)28-47)29-48-42(54)40-31-52(44(56)60-38-12-8-11-34(25-38)27-46)23-24-53(40)43(55)39(13-6-7-21-49-61(2,57)58)50-37-16-18-45(19-17-37)20-22-51(32-45)30-33-9-4-3-5-10-33/h3-5,8-12,14-15,25-26,37,39-40,49-50H,6-7,13,16-24,27-32,46-47H2,1-2H3,(H,48,54)/t37?,39-,40+,45?/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)) | BDBM476405
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl |r| Show InChI InChI=1S/C32H44ClN5O6S2/c1-2-46(42,43)37-16-14-23(15-17-37)29(35-24-9-4-3-5-10-24)31(40)38-19-18-36(32(41)44-28-13-7-6-12-26(28)33)22-27(38)30(39)34-21-25-11-8-20-45-25/h6-8,11-13,20,23-24,27,29,35H,2-5,9-10,14-19,21-22H2,1H3,(H,34,39)/t27-,29+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476362
(US10875851, Example 18 | quinazolin-8-yl (3S)-4-(N...)Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2cncnc12 |r| Show InChI InChI=1S/C34H44N6O4S/c41-32(36-21-27-14-8-18-45-27)29-22-39(34(43)44-30-15-7-11-25-20-35-23-37-31(25)30)16-17-40(29)33(42)28(19-24-9-3-1-4-10-24)38-26-12-5-2-6-13-26/h7-8,11,14-15,18,20,23-24,26,28-29,38H,1-6,9-10,12-13,16-17,19,21-22H2,(H,36,41)/t28-,29+/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)) | BDBM476522
((2S)-N-{[4-(aminomethyl)thiophen-2- yl]methyl}-1-[...)Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc(CN)cs1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1 |r,t:37| Show InChI InChI=1S/C35H53N7O3S/c1-25(2)38-30(14-8-11-17-40-15-9-5-10-16-40)34(44)42-19-18-41(35-39-26(3)32(45-35)28-12-6-4-7-13-28)23-31(42)33(43)37-22-29-20-27(21-36)24-46-29/h4,6-7,12-13,20,24-26,30-32,38H,5,8-11,14-19,21-23,36H2,1-3H3,(H,37,43)/t26-,30+,31-,32+/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 | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM476403
(4-(aminomethyl)naphthalen-1-yl (3S)- 4-[N-(2-benzy...)Show SMILES NCc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c2ccccc12 |r,wU:13.15,wD:26.36,(-1.18,12.82,;-2.52,12.05,;-2.52,10.51,;-1.18,9.74,;-1.18,8.2,;-2.52,7.43,;-2.52,5.89,;-1.18,5.12,;.15,5.89,;-1.18,3.58,;-2.52,2.81,;-2.52,1.27,;-1.18,.5,;.15,1.27,;.15,2.81,;1.48,.5,;1.48,-1.04,;2.82,1.27,;4.15,.5,;5.48,1.27,;6.95,.8,;7.85,2.04,;6.95,3.29,;5.48,2.81,;-1.18,-1.04,;.15,-1.81,;-2.52,-1.81,;-3.85,-1.04,;-5.19,-1.81,;-6.52,-1.04,;-7.85,-1.81,;-7.85,-3.35,;-6.52,-4.12,;-5.19,-3.35,;-2.52,-3.35,;-1.18,-4.12,;-1.18,-5.66,;.15,-6.43,;1.48,-5.66,;2.95,-5.18,;3.85,-6.43,;2.95,-7.67,;3.35,-9.16,;2.26,-10.25,;.77,-9.85,;-.32,-10.94,;.08,-12.43,;1.57,-12.82,;2.66,-11.74,;1.48,-7.2,;1.48,-4.12,;.15,-3.35,;-3.85,8.2,;-5.19,7.43,;-6.52,8.2,;-6.52,9.74,;-5.19,10.51,;-3.85,9.74,)| Show InChI InChI=1S/C47H60N6O4S/c48-29-36-17-18-43(40-16-8-7-15-39(36)40)57-46(56)52-25-26-53(42(32-52)44(54)49-30-38-14-9-27-58-38)45(55)41(28-34-10-3-1-4-11-34)50-37-19-21-47(22-20-37)23-24-51(33-47)31-35-12-5-2-6-13-35/h2,5-9,12-18,27,34,37,41-42,50H,1,3-4,10-11,19-26,28-33,48H2,(H,49,54)/t37?,41-,42+,47?/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 | |
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