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Compile Data Set for Download or QSAR

Found 727 hits with Last Name = 'hangeland' and Initial = 'jj'   
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))
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
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Show InChI InChI=1S/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-;/m0./s1
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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)

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
Show InChI InChI=1S/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-;/m0./s1
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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)

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
Show InChI InChI=1S/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-;/m0./s1
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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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


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



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(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
Show InChI InChI=1S/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-;/m0./s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032875
PNG
(CHEMBL3355682)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H31N7O.C2HF3O2/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28;3-2(4,5)1(6)7/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33);(H,6,7)/t17-,18-,22-;/m0./s1
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3n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032876
PNG
(CHEMBL3355681)
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)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30FN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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3n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032877
PNG
(CHEMBL3355680)
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)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30ClN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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4n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(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
Show InChI InChI=1S/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-;/m0./s1
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032876
PNG
(CHEMBL3355681)
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)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30FN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032878
PNG
(CHEMBL3355679)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Br)[nH]1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30BrN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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9n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032877
PNG
(CHEMBL3355680)
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)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30ClN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Trypsin


(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
Show InChI InChI=1S/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-;/m0./s1
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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation trypsin using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032858
PNG
(CHEMBL3355670)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32;3-2(4,5)1(6)7/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,21-,22-;/m0./s1
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30n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032878
PNG
(CHEMBL3355679)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Br)[nH]1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30BrN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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45n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032875
PNG
(CHEMBL3355682)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H31N7O.C2HF3O2/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28;3-2(4,5)1(6)7/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33);(H,6,7)/t17-,18-,22-;/m0./s1
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50n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032858
PNG
(CHEMBL3355670)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32;3-2(4,5)1(6)7/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,21-,22-;/m0./s1
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60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032866
PNG
(CHEMBL3355664)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C25H30N4O.C2HF3O2/c26-16-19-11-13-21(14-12-19)25(30)29-22(15-18-7-3-1-4-8-18)24-27-17-23(28-24)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-10,17,19,21-22H,11-16,26H2,(H,27,28)(H,29,30);(H,6,7)/t19-,21-,22-;/m0./s1
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120n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032883
PNG
(CHEMBL3355674)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)31-23(14-18-4-2-1-3-5-18)26-29-17-24(30-26)21-10-6-19(7-11-21)15-25(32)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t20-,22-,23-;/m0./s1
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150n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032885
PNG
(CHEMBL3355672)
Show SMILES OC(=O)C(F)(F)F.CNC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,22-,23-;/m0./s1
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220n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032865
PNG
(CHEMBL3355665)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H29N5O.C2HF3O2/c27-15-19-6-10-21(11-7-19)24-17-29-25(30-24)23(14-18-4-2-1-3-5-18)31-26(32)22-12-8-20(16-28)9-13-22;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-14,16,28H2,(H,29,30)(H,31,32);(H,6,7)/t20-,22-,23-;/m0./s1
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230n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032880
PNG
(CHEMBL3355677)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(O)=O)c1
Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19-,21-,23-;/m0./s1
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275n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032866
PNG
(CHEMBL3355664)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C25H30N4O.C2HF3O2/c26-16-19-11-13-21(14-12-19)25(30)29-22(15-18-7-3-1-4-8-18)24-27-17-23(28-24)20-9-5-2-6-10-20;3-2(4,5)1(6)7/h1-10,17,19,21-22H,11-16,26H2,(H,27,28)(H,29,30);(H,6,7)/t19-,21-,22-;/m0./s1
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330n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(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
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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340n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032885
PNG
(CHEMBL3355672)
Show SMILES OC(=O)C(F)(F)F.CNC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,22-,23-;/m0./s1
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350n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032882
PNG
(CHEMBL3355675)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(N)=O)cc1
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)32-23(14-18-4-2-1-3-5-18)26-30-17-24(31-26)21-10-6-19(7-11-21)15-25(29)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t20-,22-,23-;/m0./s1
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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 spectrophotometrically


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032863
PNG
(CHEMBL3355667)
Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-21-8-12-23(13-9-21)26-19-31-28(32-26)25(16-20-6-4-3-5-7-20)33-29(35)24-14-10-22(18-30)11-15-24;3-2(4,5)1(6)7/h3-9,12-13,19,22,24-25H,2,10-11,14-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t22-,24-,25-;/m0./s1
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495n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032879
PNG
(CHEMBL3355678)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(N)=O)c1
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)32-23(14-18-5-2-1-3-6-18)26-30-17-24(31-26)22-8-4-7-20(13-22)15-25(29)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,21-,23-;/m0./s1
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545n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032886
PNG
(CHEMBL3355671)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H30N4O3.C2HF3O2/c27-15-18-6-8-20(9-7-18)25(31)30-22(14-17-4-2-1-3-5-17)24-28-16-23(29-24)19-10-12-21(13-11-19)26(32)33;3-2(4,5)1(6)7/h1-5,10-13,16,18,20,22H,6-9,14-15,27H2,(H,28,29)(H,30,31)(H,32,33);(H,6,7)/t18-,20-,22-;/m0./s1
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590n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032860
PNG
(CHEMBL3355669)
Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1cccc(c1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-22-9-6-10-24(15-22)26-19-31-28(32-26)25(16-20-7-4-3-5-8-20)33-29(35)23-13-11-21(18-30)12-14-23;3-2(4,5)1(6)7/h3-10,15,19,21,23,25H,2,11-14,16-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t21-,23-,25-;/m0./s1
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630n/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)

More data for this
Ligand-Target Pair
Coagulation factor VII


(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
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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630n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032883
PNG
(CHEMBL3355674)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)31-23(14-18-4-2-1-3-5-18)26-29-17-24(30-26)21-10-6-19(7-11-21)15-25(32)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t20-,22-,23-;/m0./s1
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765n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032864
PNG
(CHEMBL3355666)
Show SMILES COC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21;3-2(4,5)1(6)7/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32);(H,6,7)/t19-,21-,23-;/m0./s1
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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 by spectrophotometrically


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032881
PNG
(CHEMBL3355676)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,19-,22-;/m0./s1
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910n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032880
PNG
(CHEMBL3355677)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(O)=O)c1
Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19-,21-,23-;/m0./s1
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920n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032865
PNG
(CHEMBL3355665)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H29N5O.C2HF3O2/c27-15-19-6-10-21(11-7-19)24-17-29-25(30-24)23(14-18-4-2-1-3-5-18)31-26(32)22-12-8-20(16-28)9-13-22;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-14,16,28H2,(H,29,30)(H,31,32);(H,6,7)/t20-,22-,23-;/m0./s1
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940n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032871
PNG
(CHEMBL3355686)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(n[nH]1)-c1ccccc1
Show InChI InChI=1S/C24H29N5O/c25-16-18-11-13-20(14-12-18)24(30)26-21(15-17-7-3-1-4-8-17)23-27-22(28-29-23)19-9-5-2-6-10-19/h1-10,18,20-21H,11-16,25H2,(H,26,30)(H,27,28,29)/t18-,20-,21-/m0/s1
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980n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032881
PNG
(CHEMBL3355676)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,19-,22-;/m0./s1
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1.10E+3n/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)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032862
PNG
(CHEMBL3355668)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H29N5O.C2HF3O2/c27-15-19-9-11-21(12-10-19)26(32)31-23(14-18-5-2-1-3-6-18)25-29-17-24(30-25)22-8-4-7-20(13-22)16-28;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-15,27H2,(H,29,30)(H,31,32);(H,6,7)/t19-,21-,23-;/m0./s1
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1.12E+3n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032862
PNG
(CHEMBL3355668)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C#N
Show InChI InChI=1S/C26H29N5O.C2HF3O2/c27-15-19-9-11-21(12-10-19)26(32)31-23(14-18-5-2-1-3-6-18)25-29-17-24(30-25)22-8-4-7-20(13-22)16-28;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-15,27H2,(H,29,30)(H,31,32);(H,6,7)/t19-,21-,23-;/m0./s1
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1.17E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032882
PNG
(CHEMBL3355675)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(N)=O)cc1
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)32-23(14-18-4-2-1-3-5-18)26-30-17-24(31-26)21-10-6-19(7-11-21)15-25(29)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t20-,22-,23-;/m0./s1
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1.31E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032859
PNG
(CHEMBL3352850)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H31N5O3S.C2HF3O2/c26-15-18-6-8-20(9-7-18)25(31)30-22(14-17-4-2-1-3-5-17)24-28-16-23(29-24)19-10-12-21(13-11-19)34(27,32)33;3-2(4,5)1(6)7/h1-5,10-13,16,18,20,22H,6-9,14-15,26H2,(H,28,29)(H,30,31)(H2,27,32,33);(H,6,7)/t18-,20-,22-;/m0./s1
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1.34E+3n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032863
PNG
(CHEMBL3355667)
Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-21-8-12-23(13-9-21)26-19-31-28(32-26)25(16-20-6-4-3-5-7-20)33-29(35)24-14-10-22(18-30)11-15-24;3-2(4,5)1(6)7/h3-9,12-13,19,22,24-25H,2,10-11,14-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t22-,24-,25-;/m0./s1
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1.36E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50032876
PNG
(CHEMBL3355681)
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)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C26H30FN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
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1.37E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032872
PNG
(CHEMBL3355685)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1ncc(o1)-c1ccccc1
Show InChI InChI=1S/C25H29N3O2/c26-16-19-11-13-21(14-12-19)24(29)28-22(15-18-7-3-1-4-8-18)25-27-17-23(30-25)20-9-5-2-6-10-20/h1-10,17,19,21-22H,11-16,26H2,(H,28,29)/t19-,21-,22-/m0/s1
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1.44E+3n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032860
PNG
(CHEMBL3355669)
Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1cccc(c1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-22-9-6-10-24(15-22)26-19-31-28(32-26)25(16-20-7-4-3-5-8-20)33-29(35)23-13-11-21(18-30)12-14-23;3-2(4,5)1(6)7/h3-10,15,19,21,23,25H,2,11-14,16-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t21-,23-,25-;/m0./s1
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1.47E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM50032867
PNG
(CHEMBL3355689)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1c[nH]c(n1)-c1ccccc1
Show InChI InChI=1S/C25H30N4O/c26-16-19-11-13-21(14-12-19)25(30)29-22(15-18-7-3-1-4-8-18)23-17-27-24(28-23)20-9-5-2-6-10-20/h1-10,17,19,21-22H,11-16,26H2,(H,27,28)(H,29,30)/t19-,21-,22-/m0/s1
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1.64E+3n/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)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032879
PNG
(CHEMBL3355678)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(N)=O)c1
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)32-23(14-18-5-2-1-3-6-18)26-30-17-24(31-26)22-8-4-7-20(13-22)15-25(29)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,21-,23-;/m0./s1
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1.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50032864
PNG
(CHEMBL3355666)
Show SMILES COC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1
Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21;3-2(4,5)1(6)7/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32);(H,6,7)/t19-,21-,23-;/m0./s1
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1.92E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
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