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Compile Data Set for Download or QSAR

Found 818 hits with Last Name = 'harper' and Initial = 'tw'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230326
PNG
(CHEMBL4060950)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H25Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h2-3,7-15,20H,4-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b3-2+,12-7+/t20-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230322
PNG
(CHEMBL4071545)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063581
PNG
(CHEMBL3398612)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136575
PNG
(CHEMBL3752610)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230325
PNG
(CHEMBL4062923)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H27Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h7-15,20H,2-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b12-7+/t20-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230340
PNG
(CHEMBL4087980)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\COC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H24ClN9O5/c1-41-26(39)31-18-7-8-19-21(13-18)34-27(40)42-11-3-2-4-20(25-29-14-22(19)33-25)32-24(38)10-5-16-12-17(28)6-9-23(16)37-15-30-35-36-37/h2-3,5-10,12-15,20H,4,11H2,1H3,(H,29,33)(H,31,39)(H,32,38)(H,34,40)/b3-2+,10-5+/t20-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM47108
PNG
(US8828983, 10 | US8940720, 10 | US9802939, 10)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136614
PNG
(CHEMBL3753020)
Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c1)-n1cnnn1
Show InChI InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136579
PNG
(CHEMBL3754781)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136570
PNG
(CHEMBL3752669)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C26H20ClFN6O4/c27-20-11-12-22(34-15-29-32-33-34)19(24(20)28)10-13-23(35)31-21(14-16-4-2-1-3-5-16)25(36)30-18-8-6-17(7-9-18)26(37)38/h1-13,15,21H,14H2,(H,30,36)(H,31,35)(H,37,38)/b13-10+/t21-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136574
PNG
(CHEMBL3752266)
Show SMILES CN1CCN(CC1)C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C32H31ClFN9O5/c1-41-14-16-42(17-15-41)32(48)37-23-6-2-20(3-7-23)18-26(30(45)36-22-8-4-21(5-9-22)31(46)47)38-28(44)13-10-24-27(43-19-35-39-40-43)12-11-25(33)29(24)34/h2-13,19,26H,14-18H2,1H3,(H,36,45)(H,37,48)(H,38,44)(H,46,47)/b13-10+/t26-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136573
PNG
(CHEMBL3752047)
Show SMILES CN1CCN(CC1)C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C32H32ClN9O5/c1-40-14-16-41(17-15-40)32(47)36-26-8-2-21(3-9-26)18-27(30(44)35-25-10-4-22(5-11-25)31(45)46)37-29(43)13-6-23-19-24(33)7-12-28(23)42-20-34-38-39-42/h2-13,19-20,27H,14-18H2,1H3,(H,35,44)(H,36,47)(H,37,43)(H,45,46)/b13-6+/t27-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136618
PNG
(CHEMBL3752251)
Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nc(=O)o[nH]2)c1)-n1cnnn1
Show InChI InChI=1S/C27H21ClN8O4/c28-20-9-12-23(36-16-29-34-35-36)19(15-20)8-13-24(37)31-22(14-17-4-2-1-3-5-17)26(38)30-21-10-6-18(7-11-21)25-32-27(39)40-33-25/h1-13,15-16,22H,14H2,(H,30,38)(H,31,37)(H,32,33,39)/b13-8+/t22-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50106836
PNG
(CHEMBL105758 | N-(5-{(R)-2-[(R)-1-(4-Difluorometho...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc(OC(F)F)c2ccccc12
Show InChI InChI=1S/C28H28F2N2O5S/c1-38(35,36)32-24-16-19(11-13-25(24)33)26(34)17-31-23(15-18-7-3-2-4-8-18)21-12-14-27(37-28(29)30)22-10-6-5-9-20(21)22/h2-14,16,23,26,28,31-34H,15,17H2,1H3/t23-,26+/m1/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]-iodocyanopindolol


Bioorg Med Chem Lett 11: 3041-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00629-1
BindingDB Entry DOI: 10.7270/Q2794402
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136608
PNG
(CHEMBL3754069)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153005
PNG
(CHEMBL3780342)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cc([nH]c(=O)c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H34N4O4/c1-37-29(36)31-24-13-11-21(12-14-24)23-16-26(32-27(34)17-23)25(15-19-5-3-2-4-6-19)33-28(35)22-9-7-20(18-30)8-10-22/h2-6,11-14,16-17,20,22,25H,7-10,15,18,30H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t20-,22-,25-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153001
PNG
(CHEMBL3781742)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cc([nH]c(=O)c1)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H26ClN7O4/c1-43-31(42)34-25-11-7-21(8-12-25)23-17-27(36-30(41)18-23)26(15-20-5-3-2-4-6-20)35-29(40)14-9-22-16-24(32)10-13-28(22)39-19-33-37-38-39/h2-14,16-19,26H,15H2,1H3,(H,34,42)(H,35,40)(H,36,41)/b14-9+/t26-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214244
PNG
(CHEMBL250978 | N-(5-((R)-4-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@H](O)CC(=O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H32N2O7S/c1-35-26-12-10-19(15-27(26)36-2)22(13-18-7-5-4-6-8-18)28-17-21(30)16-25(32)20-9-11-24(31)23(14-20)29-37(3,33)34/h4-12,14-15,21-22,28-31H,13,16-17H2,1-3H3/t21-,22-/m1/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230324
PNG
(CHEMBL4090854)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H28ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h7-16,21H,2-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153067
PNG
(CHEMBL3781202)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)noc2c1
Show InChI InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)28(34)32-25(14-18-4-2-1-3-5-18)24-15-22(12-13-31-24)21-10-11-23-26(16-21)35-33-27(23)30/h1-5,10-13,15-16,19-20,25H,6-9,14,17,29H2,(H2,30,33)(H,32,34)/t19-,20-,25-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136578
PNG
(CHEMBL3752066)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H26ClN7O4/c1-39-27(38)31-22-10-7-19(8-11-22)25(36)32-23(15-18-5-3-2-4-6-18)26(37)29-14-13-20-16-21(28)9-12-24(20)35-17-30-33-34-35/h2-12,16-17,23H,13-15H2,1H3,(H,29,37)(H,31,38)(H,32,36)/t23-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153057
PNG
(CHEMBL3780324)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2[nH]nc(O)c2c1
Show InChI InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153063
PNG
(CHEMBL3780922)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)noc2c1
Show InChI InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)28(34)32-25(14-18-4-2-1-3-5-18)24-15-22(12-13-31-24)21-10-11-23-26(16-21)35-33-27(23)30/h1-5,10-13,15-16,19-20,25H,6-9,14,17,29H2,(H2,30,33)(H,32,34)/t19-,20-,25-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230327
PNG
(CHEMBL4082071)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCOC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H26ClN9O5/c1-41-26(39)31-18-7-8-19-21(13-18)34-27(40)42-11-3-2-4-20(25-29-14-22(19)33-25)32-24(38)10-5-16-12-17(28)6-9-23(16)37-15-30-35-36-37/h5-10,12-15,20H,2-4,11H2,1H3,(H,29,33)(H,31,39)(H,32,38)(H,34,40)/b10-5+/t20-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50239606
PNG
(CHEMBL4080667)
Show SMILES OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)[C@H]3O)c1ccccc1
Show InChI InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13?,14?,16?,17?,20-,21?
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3.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after...


J Med Chem 60: 4932-4948 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00211
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214246
PNG
(CHEMBL401135 | N-(5-((R)-4-((R)-1-(4-(difluorometh...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)C(=O)C[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C26H28F2N2O6S/c1-37(34,35)30-23-14-19(9-12-24(23)32)25(33)15-20(31)16-29-22(13-17-5-3-2-4-6-17)18-7-10-21(11-8-18)36-26(27)28/h2-12,14,20,22,26,29-32H,13,15-16H2,1H3/t20-,22-/m1/s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230339
PNG
(CHEMBL4098577)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C/CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2-,12-7+/t21-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153054
PNG
(CHEMBL3781553)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc(N)c(c1)C(O)=O
Show InChI InChI=1S/C28H32N4O3/c29-17-19-6-8-20(9-7-19)27(33)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-24(30)23(15-21)28(34)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29-30H2,(H,32,33)(H,34,35)/t19-,20-,26?
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5.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136616
PNG
(CHEMBL3752951)
Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2ncc[nH]2)c1)-n1cnnn1
Show InChI InChI=1S/C28H23ClN8O2/c29-22-9-12-25(37-18-32-35-36-37)21(17-22)8-13-26(38)34-24(16-19-4-2-1-3-5-19)28(39)33-23-10-6-20(7-11-23)27-30-14-15-31-27/h1-15,17-18,24H,16H2,(H,30,31)(H,33,39)(H,34,38)/b13-8+/t24-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371684
PNG
(CHEMBL270666)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](COc1ccccc1O)CC#N
Show InChI InChI=1S/C24H29N7O4/c1-24(2,26)23(33)27-19(16-34-14-17-8-4-3-5-9-17)22-28-29-30-31(22)18(12-13-25)15-35-21-11-7-6-10-20(21)32/h3-11,18-19,32H,12,14-16,26H2,1-2H3,(H,27,33)/t18-,19-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136619
PNG
(CHEMBL3754487)
Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2n[nH]c(=O)o2)c1)-n1cnnn1
Show InChI InChI=1S/C27H21ClN8O4/c28-20-9-12-23(36-16-29-34-35-36)19(15-20)8-13-24(37)31-22(14-17-4-2-1-3-5-17)25(38)30-21-10-6-18(7-11-21)26-32-33-27(39)40-26/h1-13,15-16,22H,14H2,(H,30,38)(H,31,37)(H,33,39)/b13-8+/t22-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063669
PNG
(CHEMBL3398641)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214234
PNG
(CHEMBL250755 | N-(5-((S)-3-((R)-2-(3-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1cccc(Cl)c1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H31ClN2O6S/c1-34-25-10-8-19(15-26(25)35-2)22(13-17-5-4-6-20(27)11-17)28-16-21(30)12-18-7-9-24(31)23(14-18)29-36(3,32)33/h4-11,14-15,21-22,28-31H,12-13,16H2,1-3H3/t21-,22+/m0/s1
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214213
PNG
(CHEMBL399329 | N-(5-((S)-3-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O6S/c1-33-25-12-10-20(16-26(25)34-2)22(14-18-7-5-4-6-8-18)27-17-21(29)13-19-9-11-24(30)23(15-19)28-35(3,31)32/h4-12,15-16,21-22,27-30H,13-14,17H2,1-3H3/t21-,22+/m0/s1
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153049
PNG
(CHEMBL3781788)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ccnc(c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136581
PNG
(CHEMBL3754635)
Show SMILES Nc1n[nH]c2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)\C=C\c3cc(Cl)ccc3-n3cnnn3)ccc12
Show InChI InChI=1S/C26H22ClN9O2/c27-18-7-10-23(36-15-29-34-35-36)17(13-18)6-11-24(37)31-22(12-16-4-2-1-3-5-16)26(38)30-19-8-9-20-21(14-19)32-33-25(20)28/h1-11,13-15,22H,12H2,(H,30,38)(H,31,37)(H3,28,32,33)/b11-6+/t22-/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153002
PNG
(CHEMBL3781363)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cc(ncn1)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H25ClN8O3/c1-42-30(41)35-24-11-7-21(8-12-24)25-17-26(33-18-32-25)27(15-20-5-3-2-4-6-20)36-29(40)14-9-22-16-23(31)10-13-28(22)39-19-34-37-38-39/h2-14,16-19,27H,15H2,1H3,(H,35,41)(H,36,40)/b14-9+/t27-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063582
PNG
(CHEMBL3398642)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H25ClN8O3/c1-41-29(40)33-23-11-7-20(8-12-23)25-17-31-28(35-25)24(15-19-5-3-2-4-6-19)34-27(39)14-9-21-16-22(30)10-13-26(21)38-18-32-36-37-38/h2-14,16-18,24H,15H2,1H3,(H,31,35)(H,33,40)(H,34,39)/b14-9+/t24-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214240
PNG
((R)-N-(2-hydroxy-5-(1-hydroxy-2-(2-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)C(C)(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C19H26N2O5S/c1-19(2,14-6-8-15(26-3)9-7-14)20-12-18(23)13-5-10-17(22)16(11-13)21-27(4,24)25/h5-11,18,20-23H,12H2,1-4H3/t18-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214242
PNG
(CHEMBL447786 | N-(5-((R)-3-((S)-3-(2-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccccc1Cl)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-13-10-20(16-27(26)36-2)23(11-9-19-6-4-5-7-22(19)28)29-17-21(31)14-18-8-12-25(32)24(15-18)30-37(3,33)34/h4-8,10,12-13,15-16,21,23,29-32H,9,11,14,17H2,1-3H3/t21-,23+/m1/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214248
PNG
(CHEMBL437578 | N-(5-((S)-3-((R)-2-(2-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1Cl)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H31ClN2O6S/c1-34-25-11-9-19(15-26(25)35-2)22(14-18-6-4-5-7-21(18)27)28-16-20(30)12-17-8-10-24(31)23(13-17)29-36(3,32)33/h4-11,13,15,20,22,28-31H,12,14,16H2,1-3H3/t20-,22+/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136571
PNG
(CHEMBL3752830)
Show SMILES CCCc1ccc(C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H27ClN6O4/c1-2-3-19-4-6-20(7-5-19)16-25(28(38)32-24-12-8-21(9-13-24)29(39)40)33-27(37)15-10-22-17-23(30)11-14-26(22)36-18-31-34-35-36/h4-15,17-18,25H,2-3,16H2,1H3,(H,32,38)(H,33,37)(H,39,40)/b15-10+/t25-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50103200
PNG
(CHEMBL3393386)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/m0/s1
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7.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50136575
PNG
(CHEMBL3752610)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein


Bioorg Med Chem Lett 26: 472-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.089
BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371688
PNG
(CHEMBL404545)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](COc1ccccc1)CC#N
Show InChI InChI=1S/C24H29N7O3/c1-24(2,26)23(32)27-21(17-33-15-18-9-5-3-6-10-18)22-28-29-30-31(22)19(13-14-25)16-34-20-11-7-4-8-12-20/h3-12,19,21H,13,15-17,26H2,1-2H3,(H,27,32)/t19-,21-/m1/s1
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7.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153058
PNG
(CHEMBL3780189)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2[nH]nc(O)c2c1
Show InChI InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26?
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7.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153046
PNG
(CHEMBL3780777)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cc(ccn1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)26-18-24(15-16-31-26)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50106852
PNG
(CHEMBL321518 | N-{5-[(R)-2-((R)-1-Benzo[1,3]dioxol...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H26N2O6S/c1-33(29,30)26-20-12-18(7-9-21(20)27)22(28)14-25-19(11-16-5-3-2-4-6-16)17-8-10-23-24(13-17)32-15-31-23/h2-10,12-13,19,22,25-28H,11,14-15H2,1H3/t19-,22+/m1/s1
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]-iodocyanopindolol


Bioorg Med Chem Lett 11: 3041-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00629-1
BindingDB Entry DOI: 10.7270/Q2794402
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214237
PNG
(CHEMBL400947 | N-(2-hydroxy-5-((S)-2-hydroxy-3-((R...)
Show SMILES COc1ccc(cc1O)[C@@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H30N2O6S/c1-33-25-11-9-19(15-24(25)30)21(13-17-6-4-3-5-7-17)26-16-20(28)12-18-8-10-23(29)22(14-18)27-34(2,31)32/h3-11,14-15,20-21,26-30H,12-13,16H2,1-2H3/t20-,21+/m0/s1
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 4290-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50153047
PNG
(CHEMBL3780030)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cncc(c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H34N4O3/c1-36-29(35)32-26-13-11-22(12-14-26)24-16-25(19-31-18-24)27(15-20-5-3-2-4-6-20)33-28(34)23-9-7-21(17-30)8-10-23/h2-6,11-14,16,18-19,21,23,27H,7-10,15,17,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
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8.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


Article DOI: 10.1016/j.bmc.2016.03.062
BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
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