Found 6 hits of Enzyme Inhibition Constant Data 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 |
|---|
Coagulation factor XI
(Homo sapiens (Human)) | BDBM238219
(US9403774, 4)Show SMILES CNC(=O)c1ccc(cc1)-c1cccc2C(N(CCc12)C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O |r,wU:22.24,wD:25.28,(-8,3.08,;-8,4.62,;-6.67,5.39,;-6.67,6.93,;-5.33,4.62,;-4,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-5.33,3.08,;-1.33,2.31,;,3.08,;1.33,2.31,;1.33,.77,;;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,-3.85,;,-4.62,;-2.67,-4.62,;-2.67,-6.16,;-4,-6.93,;-5.33,-6.16,;-6.67,-6.93,;-8,-6.16,;-5.33,-4.62,;-4,-3.85,;1.33,-2.31,;1.33,-3.85,;2.67,-1.54,;4,-2.31,;4,-3.85,;5.33,-4.62,;6.67,-3.85,;6.67,-2.31,;5.33,-1.54,;8,-4.62,;9.34,-3.85,;8,-6.16,)| Show InChI InChI=1S/C33H36N4O5/c1-35-30(38)22-11-9-21(10-12-22)26-3-2-4-28-27(26)17-18-37(32(40)23-7-5-20(19-34)6-8-23)29(28)31(39)36-25-15-13-24(14-16-25)33(41)42/h2-4,9-16,20,23,29H,5-8,17-19,34H2,1H3,(H,35,38)(H,36,39)(H,41,42)/t20-,23-,29? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| <5 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... |
US Patent US9403774 (2016)
BindingDB Entry DOI: 10.7270/Q2CC0ZK1 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM238222
(US9403774, 26)Show SMILES CC1(C)Cc2c(cccc2-c2ccc3ncccc3c2)C(N1C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O |r,wU:24.27,wD:27.31,(-2.84,-6.95,;-2.02,-8.26,;-3.56,-8.21,;-.69,-7.49,;.65,-8.26,;.65,-9.8,;1.98,-10.57,;3.31,-9.8,;3.31,-8.26,;1.98,-7.49,;1.98,-5.95,;.65,-5.18,;.65,-3.64,;1.98,-2.87,;1.98,-1.33,;3.31,-.56,;4.65,-1.33,;4.65,-2.87,;3.31,-3.64,;3.31,-5.18,;-.69,-10.57,;-2.02,-9.8,;-3.35,-10.57,;-3.35,-12.11,;-4.69,-9.8,;-6.02,-10.57,;-7.36,-9.8,;-7.36,-8.26,;-8.69,-7.49,;-10.02,-8.26,;-6.02,-7.49,;-4.69,-8.26,;-.69,-12.11,;-2.02,-12.88,;.65,-12.88,;.65,-14.42,;1.98,-15.19,;1.98,-16.73,;.65,-17.5,;-.69,-16.73,;-.69,-15.19,;.65,-19.04,;1.98,-19.81,;-.69,-19.81,)| Show InChI InChI=1S/C36H38N4O4/c1-36(2)20-30-28(25-14-17-31-26(19-25)5-4-18-38-31)6-3-7-29(30)32(33(41)39-27-15-12-24(13-16-27)35(43)44)40(36)34(42)23-10-8-22(21-37)9-11-23/h3-7,12-19,22-23,32H,8-11,20-21,37H2,1-2H3,(H,39,41)(H,43,44)/t22-,23-,32? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 48.3 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... |
US Patent US9403774 (2016)
BindingDB Entry DOI: 10.7270/Q2CC0ZK1 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM238223
(US9403774, 32)Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1ccc(cc1)C(O)=O |r,wU:5.8,19.22,wD:2.1,(-8.25,-4.65,;-7.02,-5.48,;-5.93,-4.39,;-4.44,-4.79,;-3.35,-3.7,;-3.75,-2.22,;-5.24,-1.82,;-6.33,-2.91,;-2.42,-1.45,;-1.08,-2.22,;-2.42,.09,;-3.75,.86,;-3.75,2.4,;-2.42,3.17,;-2.42,4.71,;-1.08,5.48,;.25,4.71,;.25,3.17,;-1.08,2.4,;-1.08,.86,;.25,.09,;.25,-1.45,;1.58,.86,;2.92,.09,;2.92,-1.45,;4.25,-2.22,;5.59,-1.45,;5.59,.09,;4.25,.86,;6.92,-2.22,;8.25,-1.45,;6.92,-3.76,)| Show InChI InChI=1S/C25H29N3O4/c26-15-16-5-7-18(8-6-16)24(30)28-14-13-17-3-1-2-4-21(17)22(28)23(29)27-20-11-9-19(10-12-20)25(31)32/h1-4,9-12,16,18,22H,5-8,13-15,26H2,(H,27,29)(H,31,32)/t16-,18-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 84.6 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... |
US Patent US9403774 (2016)
BindingDB Entry DOI: 10.7270/Q2CC0ZK1 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM238220
(US9403774, 16)Show SMILES CC1(C)Cc2c(cccc2-c2ccc3OCOc3c2)C(N1C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O |r,wU:23.26,wD:26.30,(3.66,-4.37,;4.47,-5.68,;2.93,-5.63,;5.81,-4.91,;7.14,-5.68,;7.14,-7.22,;8.47,-7.99,;9.81,-7.22,;9.81,-5.68,;8.47,-4.91,;8.47,-3.37,;9.81,-2.6,;9.81,-1.06,;8.47,-.29,;8.15,1.22,;6.62,1.38,;6,-.03,;7.14,-1.06,;7.14,-2.6,;5.81,-7.99,;4.47,-7.22,;3.14,-7.99,;3.14,-9.53,;1.81,-7.22,;.47,-7.99,;-.86,-7.22,;-.86,-5.68,;-2.19,-4.91,;-3.53,-5.68,;.47,-4.91,;1.81,-5.68,;5.81,-9.53,;4.47,-10.3,;7.14,-10.3,;7.14,-11.84,;8.47,-12.61,;8.47,-14.15,;7.14,-14.92,;5.81,-14.15,;5.81,-12.61,;7.14,-16.46,;8.47,-17.23,;5.81,-17.23,)| Show InChI InChI=1S/C34H37N3O6/c1-34(2)17-27-25(23-12-15-28-29(16-23)43-19-42-28)4-3-5-26(27)30(31(38)36-24-13-10-22(11-14-24)33(40)41)37(34)32(39)21-8-6-20(18-35)7-9-21/h3-5,10-16,20-21,30H,6-9,17-19,35H2,1-2H3,(H,36,38)(H,40,41)/t20-,21-,30? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 166 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... |
US Patent US9403774 (2016)
BindingDB Entry DOI: 10.7270/Q2CC0ZK1 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM238218
(US9403774, 1)Show SMILES COC1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1ccc(N)cc1)C(=O)Nc1ccc(cc1)C(O)=O Show InChI InChI=1S/C30H32N4O5/c1-39-23-13-16-33(17-14-23)26-4-2-3-25-24(26)15-18-34(29(36)19-5-9-21(31)10-6-19)27(25)28(35)32-22-11-7-20(8-12-22)30(37)38/h2-12,23,27H,13-18,31H2,1H3,(H,32,35)(H,37,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 542 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... |
US Patent US9403774 (2016)
BindingDB Entry DOI: 10.7270/Q2CC0ZK1 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM238221
(US9403774, 20)Show SMILES CC1(C)Cc2c(cccc2-c2cc3ccccc3s2)C(N1C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O |r,wU:23.26,wD:26.30,(-4.83,-6.51,;-4.01,-7.81,;-5.55,-7.76,;-2.68,-7.04,;-1.34,-7.81,;-1.34,-9.35,;-.01,-10.12,;1.32,-9.35,;1.32,-7.81,;-.01,-7.04,;-.01,-5.5,;1.24,-4.6,;.76,-3.13,;1.53,-1.8,;.76,-.47,;-.78,-.47,;-1.55,-1.8,;-.78,-3.13,;-1.25,-4.6,;-2.68,-10.12,;-4.01,-9.35,;-5.34,-10.12,;-5.34,-11.66,;-6.68,-9.35,;-8.01,-10.12,;-9.34,-9.35,;-9.34,-7.81,;-10.68,-7.04,;-12.01,-7.81,;-8.01,-7.04,;-6.68,-7.81,;-2.68,-11.66,;-4.01,-12.43,;-1.34,-12.43,;-1.34,-13.97,;-.01,-14.74,;-.01,-16.28,;-1.34,-17.05,;-2.68,-16.28,;-2.68,-14.74,;-1.34,-18.59,;-.01,-19.36,;-2.68,-19.36,)| Show InChI InChI=1S/C35H37N3O4S/c1-35(2)19-28-26(30-18-24-6-3-4-9-29(24)43-30)7-5-8-27(28)31(32(39)37-25-16-14-23(15-17-25)34(41)42)38(35)33(40)22-12-10-21(20-36)11-13-22/h3-9,14-18,21-22,31H,10-13,19-20,36H2,1-2H3,(H,37,39)(H,41,42)/t21-,22-,31? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| 782 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Bristol-Myers Squibb Company
US Patent
| Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake... |
US Patent US9403774 (2016)
BindingDB Entry DOI: 10.7270/Q2CC0ZK1 |
More data for this
Ligand-Target Pair | |
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