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Compile Data Set for Download or QSAR

Found 260 hits with Last Name = 'crain' and Initial = 'e'   
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))
BDBM50096792
PNG
(CHEMBL3580759)
Show SMILES CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1 |r|
Show InChI InChI=1/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/s2
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250493
PNG
(CHEMBL4068445)
PDB
MMDB

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0.0700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250492
PNG
(CHEMBL4097304)
PDB
MMDB

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0.0980n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096792
PNG
(CHEMBL3580759)
Show SMILES CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1 |r|
Show InChI InChI=1/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/s2
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0.100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis at 37 degC by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096843
PNG
(CHEMBL3580754)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C30H22Cl2N8O3/c31-20-8-10-24(40-16-33-38-39-40)18(13-20)7-11-26(42)35-23(12-17-4-2-1-3-5-17)30-36-28(29(32)37-30)19-6-9-22-21(14-19)25(41)15-27(43)34-22/h1-11,13-16,23H,12H2,(H,35,42)(H,36,37)(H2,34,41,43)/b11-7+/t23-/s2
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0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096838
PNG
(CHEMBL3580758)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCS(=O)(=O)CC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C28H27Cl2N9O6S/c1-45-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-46(43,44)13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/s2
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096844
PNG
(CHEMBL3580753)
Show SMILES Oc1cc(=O)[nH]c2ccc(cc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)CCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C30H24Cl2N8O3/c31-20-8-10-24(40-16-33-38-39-40)18(13-20)7-11-26(42)35-23(12-17-4-2-1-3-5-17)30-36-28(29(32)37-30)19-6-9-22-21(14-19)25(41)15-27(43)34-22/h1-6,8-10,13-16,23H,7,11-12H2,(H,35,42)(H,36,37)(H2,34,41,43)/t23-/s2
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0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250501
PNG
(CHEMBL4078562)
PDB
MMDB

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0.380n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096839
PNG
(CHEMBL3580757)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCN(C)CC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C29H30Cl2N10O4/c1-39-11-13-40(14-12-39)25(43)16-22(28-35-26(27(31)36-28)18-3-7-21(8-4-18)33-29(44)45-2)34-24(42)10-5-19-15-20(30)6-9-23(19)41-17-32-37-38-41/h3-10,15,17,22H,11-14,16H2,1-2H3,(H,33,44)(H,34,42)(H,35,36)/b10-5+/t22-/s2
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250490
PNG
(CHEMBL4087166)
PDB
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0.490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096845
PNG
(CHEMBL3580752)
Show SMILES Cc1ccc(c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3[nH]c(=O)cc(O)c3c2)c1)-n1cnnn1 |r|
Show InChI InChI=1/C31H27ClN8O3/c1-18-7-11-25(40-17-33-38-39-40)20(13-18)9-12-27(42)35-24(14-19-5-3-2-4-6-19)31-36-29(30(32)37-31)21-8-10-23-22(15-21)26(41)16-28(43)34-23/h2-8,10-11,13,15-17,24H,9,12,14H2,1H3,(H,35,42)(H,36,37)(H2,34,41,43)/t24-/s2
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096840
PNG
(CHEMBL3580756)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCN(CC1)C(C)=O)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C30H30Cl2N10O5/c1-18(43)40-11-13-41(14-12-40)26(45)16-23(29-36-27(28(32)37-29)19-3-7-22(8-4-19)34-30(46)47-2)35-25(44)10-5-20-15-21(31)6-9-24(20)42-17-33-38-39-42/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,34,46)(H,35,44)(H,36,37)/b10-5+/t23-/s2
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096842
PNG
(CHEMBL3580755)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](CC(=O)N1CCOCC1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/s2
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349975
PNG
((S,E)-4-(2-(3-(3-chloro-2-fluoro-6-(1H-tetrazol-1-...)
Show SMILES CN1CCN(C(=O)C1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O |r|
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0.710n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
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 |r|
Show InChI InChI=1/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-/s2
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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)


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


(Homo sapiens (Human))
BDBM50250494
PNG
(CHEMBL4089581)
PDB
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250495
PNG
(CHEMBL4081710)
PDB
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
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 |r|
Show InChI InChI=1/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-/s2
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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)


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 |r|
Show InChI InChI=1/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-/s2
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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)


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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250491
PNG
(CHEMBL4105006)
PDB
MMDB

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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250512
PNG
(CHEMBL4059788)
PDB
MMDB

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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250511
PNG
(CHEMBL4079281)
PDB
MMDB

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2.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161055
PNG
(US9108951, 10 | US9394276, 10 | US9725435, 10)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1/C27H20ClFN6O4/c28-21-10-11-22(35-15-30-32-33-35)20(24(21)29)9-12-23(36)34-14-13-16-3-1-2-4-19(16)25(34)26(37)31-18-7-5-17(6-8-18)27(38)39/h1-12,15,25H,13-14H2,(H,31,37)(H,38,39)/b12-9+/t25-/s2
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
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 |r|
Show InChI InChI=1/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-/s2
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349974
PNG
((E)-4-(2-(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)a...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCNCC2)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250489
PNG
(CHEMBL4090783)
PDB
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349979
PNG
((E)-4-(2-(3-(5-Chloro-2-(1H-tetrazol-1-yl)phenyl)a...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCCCC2=O)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
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5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250485
PNG
(CHEMBL4063912)
PDB
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250496
PNG
(CHEMBL4074535)
PDB
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50429537
PNG
(CHEMBL2333770)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human P2Y1 receptor


Bioorg Med Chem Lett 23: 3239-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.125
BindingDB Entry DOI: 10.7270/Q2PN9714
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50433798
PNG
(CHEMBL2381894)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(cc1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C33H37N5O2/c1-33(2,3)28-12-7-8-14-30(28)40-31-29(13-9-19-34-31)36-32(39)35-26-15-17-27(18-16-26)38-22-20-37(21-23-38)24-25-10-5-4-6-11-25/h4-19H,20-24H2,1-3H3,(H2,35,36,39)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human P2Y1 receptor


Bioorg Med Chem Lett 23: 3239-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.125
BindingDB Entry DOI: 10.7270/Q2PN9714
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50096792
PNG
(CHEMBL3580759)
Show SMILES CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1)c1nc(c(Cl)[nH]1)-c1ccc2[nH]c(=O)cc(O)c2c1 |r|
Show InChI InChI=1/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/s2
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein (unknown origin)


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50433804
PNG
(CHEMBL2381888)
Show SMILES COC(=O)C1(CC1)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
Show InChI InChI=1S/C27H29N3O4/c1-26(2,3)20-8-5-6-10-22(20)34-23-21(9-7-17-28-23)30-25(32)29-19-13-11-18(12-14-19)27(15-16-27)24(31)33-4/h5-14,17H,15-16H2,1-4H3,(H2,29,30,32)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human P2Y1 receptor


Bioorg Med Chem Lett 23: 3239-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.125
BindingDB Entry DOI: 10.7270/Q2PN9714
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
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 |r|
Show InChI InChI=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50433789
PNG
(CHEMBL2381904)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1F
Show InChI InChI=1S/C35H39FN4O3/c1-35(2,3)28-12-7-8-14-32(28)43-33-31(13-9-19-37-33)39-34(41)38-30-16-15-27(22-29(30)36)42-24-26-17-20-40(21-18-26)23-25-10-5-4-6-11-25/h4-16,19,22,26H,17-18,20-21,23-24H2,1-3H3,(H2,38,39,41)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human P2Y1 receptor


Bioorg Med Chem Lett 23: 3239-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.125
BindingDB Entry DOI: 10.7270/Q2PN9714
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136582
PNG
(CHEMBL3754712)
Show SMILES Oc1cc(=O)[nH]c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)\C=C\c3cc(Cl)ccc3-n3cnnn3)cc12 |r|
Show InChI InChI=1/C28H22ClN7O4/c29-19-7-10-24(36-16-30-34-35-36)18(13-19)6-11-26(38)33-23(12-17-4-2-1-3-5-17)28(40)31-20-8-9-22-21(14-20)25(37)15-27(39)32-22/h1-11,13-16,23H,12H2,(H,31,40)(H,33,38)(H2,32,37,39)/b11-6+/t23-/s2
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11n/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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM161052
PNG
(US9108951, 3 | US9394276, 3 | US9725435, 3)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/s2
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 9703-9723 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01171
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50433797
PNG
(CHEMBL2381895)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C27H32N4O2/c1-27(2,3)22-10-5-6-12-24(22)33-25-23(11-9-17-28-25)30-26(32)29-20-13-15-21(16-14-20)31-18-7-4-8-19-31/h5-6,9-17H,4,7-8,18-19H2,1-3H3,(H2,29,30,32)
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human P2Y1 receptor


Bioorg Med Chem Lett 23: 3239-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.125
BindingDB Entry DOI: 10.7270/Q2PN9714
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136572
PNG
(CHEMBL3754443)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1/C32H25ClN6O4/c33-26-13-16-29(39-20-34-37-38-39)25(19-26)12-17-30(40)36-28(31(41)35-27-14-10-24(11-15-27)32(42)43)18-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-17,19-20,28H,18H2,(H,35,41)(H,36,40)(H,42,43)/b17-12+/t28-/s2
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12n/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)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50096847
PNG
(CHEMBL3580751)
Show SMILES Cc1ccc(c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3[nH]c(=O)ccc3c2)c1)-n1cnnn1 |r|
Show InChI InChI=1/C31H27ClN8O2/c1-19-7-12-26(40-18-33-38-39-40)22(15-19)10-14-28(42)35-25(16-20-5-3-2-4-6-20)31-36-29(30(32)37-31)23-8-11-24-21(17-23)9-13-27(41)34-24/h2-9,11-13,15,17-18,25H,10,14,16H2,1H3,(H,34,41)(H,35,42)(H,36,37)/t25-/s2
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry


ACS Med Chem Lett 6: 590-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00066
BindingDB Entry DOI: 10.7270/Q2B27X24
More data for this
Ligand-Target Pair
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