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PubMed code 25728130

Compile data set for download or QSAR
Found 79 hits of Enzyme Inhibition Constant Data   
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))
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
More data for this
Ligand-Target Pair
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
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
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
More data for this
Ligand-Target Pair
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
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063588
PNG
(CHEMBL3398616)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)C1CCc2c(N)nccc2C1 |r|
Show InChI InChI=1/C28H27ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18?,22-/s2
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2.20n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063588
PNG
(CHEMBL3398616)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)C1CCc2c(N)nccc2C1 |r|
Show InChI InChI=1/C28H27ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18?,22-/s2
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2.5n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063588
PNG
(CHEMBL3398616)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)C1CCc2c(N)nccc2C1 |r|
Show InChI InChI=1/C28H27ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18?,22-/s2
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2.60n/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
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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2.70n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063612
PNG
(CHEMBL3398639)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C28H25Cl2N9O3/c1-42-28(41)33-21-10-7-18(8-11-21)24-25(30)36-26(35-24)22(13-17-5-3-2-4-6-17)34-27(40)31-15-19-14-20(29)9-12-23(19)39-16-32-37-38-39/h2-12,14,16,22H,13,15H2,1H3,(H,33,41)(H,35,36)(H2,31,34,40)/t22-/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 at 25 degC


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


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


(Homo sapiens (Human))
BDBM50063584
PNG
(CHEMBL3398643)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/s2
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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 37 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasma kallikrein


(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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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein (unknown origin)


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


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


(Homo sapiens (Human))
BDBM50063608
PNG
(CHEMBL3398635)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/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 at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1/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-/s2
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6.70n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063589
PNG
(CHEMBL3398617)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(N)nccc2c1 |r|
Show InChI InChI=1/C28H23ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-11,13-14,22H,12H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t22-/s2
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19n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063607
PNG
(CHEMBL3398634)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1c(F)ccc(Cl)c1F |r|
Show InChI InChI=1/C26H21Cl2F2N7O/c27-17-8-9-18(29)16(21(17)30)12-32-26(38)33-20(10-13-4-2-1-3-5-13)25-34-22(23(28)35-25)14-6-7-15-19(11-14)36-37-24(15)31/h1-9,11,20H,10,12H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t20-/s2
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23n/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
More data for this
Ligand-Target Pair
Trypsin


(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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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


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


(Homo sapiens (Human))
BDBM50063601
PNG
(CHEMBL3398629)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1F |r|
Show InChI InChI=1/C26H22Cl2FN7O/c27-17-7-9-19(29)16(11-17)13-31-26(37)32-21(10-14-4-2-1-3-5-14)25-33-22(23(28)34-25)15-6-8-18-20(12-15)35-36-24(18)30/h1-9,11-12,21H,10,13H2,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t21-/s2
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31n/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
More data for this
Ligand-Target Pair
Plasma kallikrein


(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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41n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein (unknown origin)


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


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


(Homo sapiens (Human))
BDBM50063611
PNG
(CHEMBL3398638)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1-n1cncn1 |r|
Show InChI InChI=1/C28H24Cl2N10O/c29-19-7-9-23(40-15-32-14-34-40)18(11-19)13-33-28(41)35-22(10-16-4-2-1-3-5-16)27-36-24(25(30)37-27)17-6-8-20-21(12-17)38-39-26(20)31/h1-9,11-12,14-15,22H,10,13H2,(H,36,37)(H3,31,38,39)(H2,33,35,41)/t22-/s2
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46n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063602
PNG
(CHEMBL3398630)
Show SMILES Cc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C27H25Cl2N7O/c1-15-7-9-19(28)12-18(15)14-31-27(37)32-22(11-16-5-3-2-4-6-16)26-33-23(24(29)34-26)17-8-10-20-21(13-17)35-36-25(20)30/h2-10,12-13,22H,11,14H2,1H3,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t22-/s2
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53n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063600
PNG
(CHEMBL3398628)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(Cl)c1 |r|
Show InChI InChI=1/C26H23Cl2N7O/c27-18-8-4-7-16(11-18)14-30-26(36)31-21(12-15-5-2-1-3-6-15)25-32-22(23(28)33-25)17-9-10-19-20(13-17)34-35-24(19)29/h1-11,13,21H,12,14H2,(H,32,33)(H3,29,34,35)(H2,30,31,36)/t21-/s2
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54n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063606
PNG
(CHEMBL3398633)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(Cl)c1F |r|
Show InChI InChI=1/C26H22Cl2FN7O/c27-18-8-4-7-16(21(18)29)13-31-26(37)32-20(11-14-5-2-1-3-6-14)25-33-22(23(28)34-25)15-9-10-17-19(12-15)35-36-24(17)30/h1-10,12,20H,11,13H2,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t20-/s2
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57n/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
More data for this
Ligand-Target Pair
Trypsin


(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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58n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


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


(Homo sapiens (Human))
BDBM50063590
PNG
(CHEMBL3398618)
Show SMILES Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/s2
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58n/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
More data for this
Ligand-Target Pair
Trypsin


(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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59n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


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


(Homo sapiens (Human))
BDBM50063598
PNG
(CHEMBL3398626)
Show SMILES COc1cc(F)c(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H21ClF2N6O2/c1-37-15-11-17(28)21(18(29)12-15)26(36)31-20(9-13-5-3-2-4-6-13)25-32-22(23(27)33-25)14-7-8-16-19(10-14)34-35-24(16)30/h2-8,10-12,20H,9H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t20-/s2
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65n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063593
PNG
(CHEMBL3398621)
Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:10.11,1.0,wD:4.7,(-14.25,4.3,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)|
Show InChI InChI=1/C26H29ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-6,11-12,14-15,17,21H,7-10,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t15-,17-,21-/s2
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68n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063605
PNG
(CHEMBL3398632)
Show SMILES COc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C27H25Cl2N7O2/c1-38-22-10-8-18(28)12-17(22)14-31-27(37)32-21(11-15-5-3-2-4-6-15)26-33-23(24(29)34-26)16-7-9-19-20(13-16)35-36-25(19)30/h2-10,12-13,21H,11,14H2,1H3,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t21-/s2
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75n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063591
PNG
(CHEMBL3398619)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(N)noc2c1 |r|
Show InChI InChI=1/C26H21ClN8O2/c27-22-21(14-6-8-16-18(11-14)33-34-23(16)28)31-25(32-22)19(10-13-4-2-1-3-5-13)30-26(36)15-7-9-17-20(12-15)37-35-24(17)29/h1-9,11-12,19H,10H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t19-/s2
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125n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063596
PNG
(CHEMBL3398624)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H22ClFN6O/c1-14-7-9-17(19(28)11-14)26(35)30-21(12-15-5-3-2-4-6-15)25-31-22(23(27)32-25)16-8-10-18-20(13-16)33-34-24(18)29/h2-11,13,21H,12H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/s2
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200n/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
More data for this
Ligand-Target Pair
Plasma kallikrein


(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 |r|
Show InChI InChI=1/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-/s2
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240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein (unknown origin)


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


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


(Homo sapiens (Human))
BDBM50063603
PNG
(CHEMBL3398631)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1C(F)(F)F |r|
Show InChI InChI=1/C27H22Cl2F3N7O/c28-17-7-9-19(27(30,31)32)16(11-17)13-34-26(40)35-21(10-14-4-2-1-3-5-14)25-36-22(23(29)37-25)15-6-8-18-20(12-15)38-39-24(18)33/h1-9,11-12,21H,10,13H2,(H,36,37)(H3,33,38,39)(H2,34,35,40)/t21-/s2
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240n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063597
PNG
(CHEMBL3398625)
Show SMILES COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H22ClFN6O2/c1-36-16-8-10-17(19(28)13-16)26(35)30-21(11-14-5-3-2-4-6-14)25-31-22(23(27)32-25)15-7-9-18-20(12-15)33-34-24(18)29/h2-10,12-13,21H,11H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/s2
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280n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063594
PNG
(CHEMBL3398622)
Show SMILES NC(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H22ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-11,13,20H,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t20-/s2
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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
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063588
PNG
(CHEMBL3398616)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)C1CCc2c(N)nccc2C1 |r|
Show InChI InChI=1/C28H27ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18?,22-/s2
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360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063589
PNG
(CHEMBL3398617)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(N)nccc2c1 |r|
Show InChI InChI=1/C28H23ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-11,13-14,22H,12H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t22-/s2
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380n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


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


(Homo sapiens (Human))
BDBM50063595
PNG
(CHEMBL3398623)
Show SMILES Cc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H23ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-12,14,21H,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t21-/s2
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390n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063610
PNG
(CHEMBL3398637)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)NCc1cc(Cl)ccc1-n1cccn1 |r|
Show InChI InChI=1/C29H25Cl2N9O/c30-20-8-10-24(40-12-4-11-34-40)19(14-20)16-33-29(41)35-23(13-17-5-2-1-3-6-17)28-36-25(26(31)37-28)18-7-9-21-22(15-18)38-39-27(21)32/h1-12,14-15,23H,13,16H2,(H,36,37)(H3,32,38,39)(H2,33,35,41)/t23-/s2
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450n/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
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063599
PNG
(CHEMBL3398627)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1F |r|
Show InChI InChI=1/C25H19Cl2FN6O/c26-15-7-9-18(28)17(12-15)25(35)30-20(10-13-4-2-1-3-5-13)24-31-21(22(27)32-24)14-6-8-16-19(11-14)33-34-23(16)29/h1-9,11-12,20H,10H2,(H,30,35)(H,31,32)(H3,29,33,34)/t20-/s2
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530n/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
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(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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650n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of tissue kallikrein (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor X


(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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>1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 10a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(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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1.04E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(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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1.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of tissue kallikrein (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063590
PNG
(CHEMBL3398618)
Show SMILES Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/s2
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1.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063588
PNG
(CHEMBL3398616)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)C1CCc2c(N)nccc2C1 |r|
Show InChI InChI=1/C28H27ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18?,22-/s2
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1.43E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor X


(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 |r|
Show InChI InChI=1/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-/s2
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1.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 10a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063588
PNG
(CHEMBL3398616)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)C1CCc2c(N)nccc2C1 |r|
Show InChI InChI=1/C28H27ClN8O/c29-24-23(17-6-9-20-21(14-17)36-37-26(20)31)34-27(35-24)22(12-15-4-2-1-3-5-15)33-28(38)18-7-8-19-16(13-18)10-11-32-25(19)30/h1-6,9-11,14,18,22H,7-8,12-13H2,(H2,30,32)(H,33,38)(H,34,35)(H3,31,36,37)/t18?,22-/s2
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2.80E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


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


(Homo sapiens (Human))
BDBM50063592
PNG
(CHEMBL3398620)
Show SMILES NC(=O)[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.13,3.2,wD:6.9,(-15.28,3.34,;-14.56,4.34,;-15.06,5.46,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)|
Show InChI InChI=1/C26H28ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-5,10-11,13,15-16,20H,6-9,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t15-,16-,20-/s2
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2.90E+3n/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
More data for this
Ligand-Target Pair
Coagulation factor VII


(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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4.22E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 7a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063599
PNG
(CHEMBL3398627)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1F |r|
Show InChI InChI=1/C25H19Cl2FN6O/c26-15-7-9-18(28)17(12-15)25(35)30-20(10-13-4-2-1-3-5-13)24-31-21(22(27)32-24)14-6-8-16-19(11-14)33-34-23(16)29/h1-9,11-12,20H,10H2,(H,30,35)(H,31,32)(H3,29,33,34)/t20-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063596
PNG
(CHEMBL3398624)
Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H22ClFN6O/c1-14-7-9-17(19(28)11-14)26(35)30-21(12-15-5-3-2-4-6-15)25-31-22(23(27)32-25)16-8-10-18-20(13-16)33-34-24(18)29/h2-11,13,21H,12H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063592
PNG
(CHEMBL3398620)
Show SMILES NC(=O)[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.13,3.2,wD:6.9,(-15.28,3.34,;-14.56,4.34,;-15.06,5.46,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)|
Show InChI InChI=1/C26H28ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-5,10-11,13,15-16,20H,6-9,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t15-,16-,20-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063591
PNG
(CHEMBL3398619)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1nc([nH]c1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(N)noc2c1 |r|
Show InChI InChI=1/C26H21ClN8O2/c27-22-21(14-6-8-16-18(11-14)33-34-23(16)28)31-25(32-22)19(10-13-4-2-1-3-5-13)30-26(36)15-7-9-17-20(12-15)37-35-24(17)29/h1-9,11-12,19H,10H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t19-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063594
PNG
(CHEMBL3398622)
Show SMILES NC(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H22ClN7O2/c27-22-21(17-10-11-18-19(13-17)33-34-23(18)28)31-25(32-22)20(12-14-4-2-1-3-5-14)30-26(36)16-8-6-15(7-9-16)24(29)35/h1-11,13,20H,12H2,(H2,29,35)(H,30,36)(H,31,32)(H3,28,33,34)/t20-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063595
PNG
(CHEMBL3398623)
Show SMILES Cc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r|
Show InChI InChI=1/C26H23ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-12,14,21H,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t21-/s2
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>5.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063598
PNG
(CHEMBL3398626)
Show SMILES COc1cc(F)c(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H21ClF2N6O2/c1-37-15-11-17(28)21(18(29)12-15)26(36)31-20(9-13-5-3-2-4-6-13)25-32-22(23(27)33-25)14-7-8-16-19(10-14)34-35-24(16)30/h2-8,10-12,20H,9H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t20-/s2
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>6.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063593
PNG
(CHEMBL3398621)
Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:10.11,1.0,wD:4.7,(-14.25,4.3,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)|
Show InChI InChI=1/C26H29ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-6,11-12,14-15,17,21H,7-10,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t15-,17-,21-/s2
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>6.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50063597
PNG
(CHEMBL3398625)
Show SMILES COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(c(Cl)[nH]2)-c2ccc3c(N)n[nH]c3c2)c(F)c1 |r|
Show InChI InChI=1/C26H22ClFN6O2/c1-36-16-8-10-17(19(28)13-16)26(35)30-21(11-14-5-3-2-4-6-14)25-31-22(23(27)32-25)15-7-9-18-20(12-15)33-34-24(18)29/h2-10,12-13,21H,11H2,1H3,(H,30,35)(H,31,32)(H3,29,33,34)/t21-/s2
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>6.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(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 |r|
Show InChI InChI=1/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-/s2
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>6.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Trypsin


(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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>6.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor X


(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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6.39E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 10a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Plasminogen


(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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8.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of plasmin (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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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>1.26E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor VII


(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 |r|
Show InChI InChI=1/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-/s2
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>1.30E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 7a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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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>1.30E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor VII


(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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>1.30E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 7a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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 |r|
Show InChI InChI=1/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-/s2
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>1.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(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 |r|
Show InChI InChI=1/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-/s2
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1.70E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of TPA (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(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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1.90E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of TPA (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(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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>2.20E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of TPA (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Plasminogen


(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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>2.40E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of plasmin (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(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 |r|
Show InChI InChI=1/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-/s2
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>3.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of tissue kallikrein (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor IX


(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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>3.49E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 9a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor IX


(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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>3.50E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 9a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Plasminogen


(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 |r|
Show InChI InChI=1/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-/s2
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>4.10E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of plasmin (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
Coagulation factor IX


(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 |r|
Show InChI InChI=1/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-/s2
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>6.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of coagulation factor 9a (unknown origin)


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


Article DOI: 10.1016/j.bmcl.2015.01.028
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%