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Compile Data Set for Download or QSAR

Found 631 hits with Last Name = 'bozarth' and Initial = 'jm'   
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 |r,t:18|
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0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 1060-1075 (2017)

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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0.0400n/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))
CHEMBL4068445
PNG
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))
CHEMBL4097304
PNG
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))
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 |r,t:17|
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 1060-1075 (2017)

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))
BDBM50448581
PNG
(CHEMBL3127463)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)C1CC(C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.200n/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 spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)|
Show InChI InChI=1/C26H30FN7O.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/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 spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/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 spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448585
PNG
(CHEMBL3127489)
Show SMILES CCCC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C35H35N5O4/c1-3-7-31(41)39-25-15-22(26-12-10-21(33(38)42)17-27(26)34(43)44)14-23(16-25)30-19-35(2,24-8-5-4-6-9-24)28-18-20(32(36)37)11-13-29(28)40-30/h4-6,8-18,30,40H,3,7,19H2,1-2H3,(H3,36,37)(H2,38,42)(H,39,41)(H,43,44)/t30-,35+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
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 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)|
Show InChI InChI=1/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-/s2
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
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))
CHEMBL4078562
PNG
PDB
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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))
BDBM50448582
PNG
(CHEMBL3127370)
Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1
Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)
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0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50230325
PNG
(CHEMBL4062923)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
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0.470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 1060-1075 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
CHEMBL4087166
PNG
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))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50448588
PNG
(CHEMBL3127486)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cc(N)cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N5O3/c1-31(21-5-3-2-4-6-21)16-27(36-26-10-8-17(28(33)34)15-25(26)31)20-11-19(12-22(32)13-20)23-9-7-18(29(35)37)14-24(23)30(38)39/h2-15,27,36H,16,32H2,1H3,(H3,33,34)(H2,35,37)(H,38,39)/t27-,31+/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448586
PNG
(CHEMBL3127488)
Show SMILES CCC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C34H33N5O4/c1-3-30(40)38-24-14-21(25-11-9-20(32(37)41)16-26(25)33(42)43)13-22(15-24)29-18-34(2,23-7-5-4-6-8-23)27-17-19(31(35)36)10-12-28(27)39-29/h4-17,29,39H,3,18H2,1-2H3,(H3,35,36)(H2,37,41)(H,38,40)(H,42,43)/t29-,34+/m0/s1
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0.690n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
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))
BDBM50448584
PNG
(CHEMBL3127490)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cc(NC(=O)C2CC2)cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H33N5O4/c1-35(24-5-3-2-4-6-24)18-30(40-29-12-10-20(31(36)37)17-28(29)35)23-13-22(14-25(15-23)39-33(42)19-7-8-19)26-11-9-21(32(38)41)16-27(26)34(43)44/h2-6,9-17,19,30,40H,7-8,18H2,1H3,(H3,36,37)(H2,38,41)(H,39,42)(H,43,44)/t30-,35+/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/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;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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0.800n/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 spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
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 |r,t:17|
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0.880n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 1060-1075 (2017)

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 |r|
Show InChI InChI=1/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-/s2
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 1060-1075 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063587
PNG
(CHEMBL3398615)
Show SMILES NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H23ClFN7O/c27-23-22(16-7-9-18-20(12-16)34-35-24(18)30)32-25(33-23)21(11-14-4-2-1-3-5-14)31-26(36)17-8-6-15(13-29)10-19(17)28/h1-10,12,21H,11,13,29H2,(H,31,36)(H,32,33)(H3,30,34,35)/t21-/s2
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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 at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448587
PNG
(CHEMBL3127487)
Show SMILES CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C33H31N5O4/c1-18(39)37-24-13-21(25-10-8-20(31(36)40)15-26(25)32(41)42)12-22(14-24)29-17-33(2,23-6-4-3-5-7-23)27-16-19(30(34)35)9-11-28(27)38-29/h3-16,29,38H,17H2,1-2H3,(H3,34,35)(H2,36,40)(H,37,39)(H,41,42)/t29-,33+/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063586
PNG
(CHEMBL3398614)
Show SMILES NCc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H24ClN7O/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/h1-11,13,21H,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/s2
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063583
PNG
(CHEMBL3398644)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C28H22Cl2N10O/c29-19-8-10-23(40-15-32-38-39-40)17(13-19)7-11-24(41)33-22(12-16-4-2-1-3-5-16)28-34-25(26(30)35-28)18-6-9-20-21(14-18)36-37-27(20)31/h1-11,13-15,22H,12H2,(H,33,41)(H,34,35)(H3,31,36,37)/b11-7+/t22-/s2
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
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))
CHEMBL4089581
PNG
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))
CHEMBL4081710
PNG
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))
BDBM50063585
PNG
(CHEMBL3398613)
Show SMILES NCC12CCC(CC1)(CC2)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C28H32ClN7O/c29-23-22(18-6-7-19-20(15-18)35-36-24(19)31)33-25(34-23)21(14-17-4-2-1-3-5-17)32-26(37)28-11-8-27(16-30,9-12-28)10-13-28/h1-7,15,21H,8-14,16,30H2,(H,32,37)(H,33,34)(H3,31,35,36)/t21-,27?,28?/s2
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448602
PNG
(CHEMBL3127473)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063609
PNG
(CHEMBL3398636)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/s2
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
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 |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))
BDBM50063668
PNG
(CHEMBL3398640)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)CCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C29H26Cl2N8O3/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/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/s2
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1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
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))
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))
CHEMBL4059788
PNG
PDB
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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))
CHEMBL4105006
PNG
PDB
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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
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