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Compile Data Set for Download or QSAR

Found 842 hits with Last Name = 'hangeland' and Initial = 'j'   
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 |r|
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


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


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)|
Show InChI InChI=1/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


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


J Med Chem 57: 9915-32 (2014)


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


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


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


J Med Chem 57: 9915-32 (2014)


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


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


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


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)|
Show InChI InChI=1/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Plasma kallikrein


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


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
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 |r,wU:12.14,wD:9.7,18.17,(39.15,-34.6,;40.47,-35.36,;40.47,-36.89,;41.79,-34.6,;43.11,-35.36,;41.79,-33.07,;43.11,-33.82,;26.66,-34.02,;27.43,-35.36,;26.66,-36.68,;25.12,-36.68,;24.35,-38.02,;25.12,-39.35,;26.66,-39.35,;27.43,-38.02,;24.35,-40.69,;22.81,-40.69,;25.12,-42.02,;24.35,-43.36,;22.81,-43.36,;22.04,-44.69,;22.81,-46.02,;22.04,-47.35,;20.5,-47.35,;19.73,-46.02,;20.5,-44.69,;25.12,-44.69,;26.65,-44.85,;26.97,-46.36,;25.64,-47.13,;24.49,-46.1,;28.38,-46.98,;28.54,-48.51,;29.95,-49.15,;31.19,-48.24,;32.7,-48.56,;33.32,-49.96,;33.47,-47.22,;32.44,-46.08,;31.03,-46.71,;29.63,-46.08,)|
Show InChI InChI=1/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-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
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 |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)|
Show InChI InChI=1/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-;/s2
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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)


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


(Homo sapiens (Human))
BDBM50103208
PNG
(CHEMBL3393381)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(26.66,-34.02,;27.43,-35.36,;26.66,-36.68,;25.12,-36.68,;24.35,-38.02,;25.12,-39.35,;26.66,-39.35,;27.43,-38.02,;24.35,-40.69,;22.81,-40.69,;25.12,-42.02,;24.35,-43.36,;22.81,-43.36,;22.04,-44.69,;22.81,-46.02,;22.04,-47.35,;20.5,-47.35,;19.73,-46.02,;20.5,-44.69,;25.12,-44.69,;26.65,-44.85,;26.97,-46.36,;25.64,-47.13,;24.49,-46.1,;28.38,-46.98,;28.54,-48.51,;29.95,-49.15,;31.19,-48.24,;32.7,-48.56,;33.32,-49.96,;33.47,-47.22,;32.44,-46.08,;31.03,-46.71,;29.63,-46.08,)|
Show InChI InChI=1/C26H31N7O/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/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33)/t17-,18-,22-/s2
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50103201
PNG
(CHEMBL3393388)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(cc(=O)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:2.1,wD:5.8,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-7.45,.91,;-6.38,3.07,;-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/C28H32N6O2/c29-16-18-6-8-19(9-7-18)28(36)32-24(12-17-4-2-1-3-5-17)25-14-21(15-26(35)31-25)20-10-11-22-23(13-20)33-34-27(22)30/h1-5,10-11,13-15,18-19,24H,6-9,12,16,29H2,(H,31,35)(H,32,36)(H3,30,33,34)/t18-,19-,24?
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3.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
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 |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)|
Show InChI InChI=1/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-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


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



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(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 |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)|
Show InChI InChI=1/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-;/s2
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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)


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


(Homo sapiens (Human))
BDBM50103200
PNG
(CHEMBL3393386)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)n[nH]c2c1 |r,wU:2.1,wD:5.8,11.12,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-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/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/s2
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8.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
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 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;26.66,-26.41,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;29.23,-24.74,;32.92,-23.01,;33.83,-24.25,;33.55,-21.6,)|
Show InChI InChI=1/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-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214225
PNG
(CHEMBL398557 | N-(5-((S)-3-((S)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O6S/c1-33-25-12-10-20(16-26(25)34-2)22(14-18-7-5-4-6-8-18)27-17-21(29)13-19-9-11-24(30)23(15-19)28-35(3,31)32/h4-12,15-16,21-22,27-30H,13-14,17H2,1-3H3/t21-,22-/m0/s1
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50214228
PNG
(CHEMBL400067 | N-(5-((R)-3-((S)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccccc1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H34N2O6S/c1-34-26-14-11-21(17-27(26)35-2)23(12-9-19-7-5-4-6-8-19)28-18-22(30)15-20-10-13-25(31)24(16-20)29-36(3,32)33/h4-8,10-11,13-14,16-17,22-23,28-31H,9,12,15,18H2,1-3H3/t22-,23+/m1/s1
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50106810
PNG
(CHEMBL317621 | N-(5-((R)-2-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/t20-,23+/m1/s1
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11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50214227
PNG
(CHEMBL251764 | N-(5-((R)-3-((S)-3-(4-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccc(Cl)cc1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-13-8-20(16-27(26)36-2)23(11-6-18-4-9-21(28)10-5-18)29-17-22(31)14-19-7-12-25(32)24(15-19)30-37(3,33)34/h4-5,7-10,12-13,15-16,22-23,29-32H,6,11,14,17H2,1-3H3/t22-,23+/m1/s1
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50103216
PNG
(CHEMBL3393373)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccccc1 |r,wU:5.8,11.12,wD:2.1,(3.74,.92,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;-2.67,-1.54,;-3.73,-.93,;-2.66,-3.08,;-4,-3.86,;-3.99,-5.4,;-5.33,-6.17,;-5.33,-7.71,;-6.66,-8.48,;-8,-7.71,;-8,-6.17,;-6.66,-5.4,;-5.33,-3.09,;-5.47,-1.57,;-6.98,-1.25,;-7.75,-2.58,;-8.98,-2.71,;-6.72,-3.73,;-7.61,.16,;-9.12,.43,;-9.64,1.88,;-8.64,3.06,;-7.13,2.78,;-6.61,1.33,)|
Show InChI InChI=1/C25H29ClN4O/c26-23-22(19-9-5-2-6-10-19)29-24(30-23)21(15-17-7-3-1-4-8-17)28-25(31)20-13-11-18(16-27)12-14-20/h1-10,18,20-21H,11-16,27H2,(H,28,31)(H,29,30)/t18-,20-,21-/s2
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50103204
PNG
(CHEMBL3393385)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)n[nH]c2c1 |r,wU:2.1,wD:5.8,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-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/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26?
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214233
PNG
(CHEMBL250553 | N-(5-((S)-3-((R)-1-(3,4-bis(difluor...)
Show SMILES CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
Show InChI InChI=1S/C26H28F4N2O6S/c1-39(35,36)32-21-13-17(7-9-22(21)34)11-19(33)15-31-20(12-16-5-3-2-4-6-16)18-8-10-23(37-25(27)28)24(14-18)38-26(29)30/h2-10,13-14,19-20,25-26,31-34H,11-12,15H2,1H3/t19-,20+/m0/s1
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(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 |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)|
Show InChI InChI=1/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-;/s2
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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)


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


(Homo sapiens (Human))
BDBM50103206
PNG
(CHEMBL3393383)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cccc(c1)-c1ccc2c(N)n[nH]c2c1 |r,wU:2.1,wD:5.8,11.12,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-6.38,3.07,;-6.38,1.53,;-5.05,.76,;-3.71,1.53,;-3.72,3.07,;-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/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34)/t20-,21-,26-/s2
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50106829
PNG
(BMS-196085 | CHEMBL322862 | N-(5-((R)-2-((R)-1-(4-...)
Show SMILES CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](Cc1ccccc1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
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 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214245
PNG
(CHEMBL429665 | N-(5-((S)-3-((R)-2-(4-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H31ClN2O6S/c1-34-25-11-7-19(15-26(25)35-2)22(13-17-4-8-20(27)9-5-17)28-16-21(30)12-18-6-10-24(31)23(14-18)29-36(3,32)33/h4-11,14-15,21-22,28-31H,12-13,16H2,1-3H3/t21-,22+/m0/s1
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24n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50103200
PNG
(CHEMBL3393386)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)n[nH]c2c1 |r,wU:2.1,wD:5.8,11.12,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-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/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/s2
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24n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214225
PNG
(CHEMBL398557 | N-(5-((S)-3-((S)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O6S/c1-33-25-12-10-20(16-26(25)34-2)22(14-18-7-5-4-6-8-18)27-17-21(29)13-19-9-11-24(30)23(15-19)28-35(3,31)32/h4-12,15-16,21-22,27-30H,13-14,17H2,1-3H3/t21-,22-/m0/s1
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24n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells


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


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


(Homo sapiens (Human))
BDBM50214212
PNG
(CHEMBL248548 | N-(5-((R)-3-((R)-1-(3,4-dimethoxyph...)
Show SMILES COc1ccc(cc1OC)[C@@H](Cc1ccccc1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O6S/c1-33-25-12-10-20(16-26(25)34-2)22(14-18-7-5-4-6-8-18)27-17-21(29)13-19-9-11-24(30)23(15-19)28-35(3,31)32/h4-12,15-16,21-22,27-30H,13-14,17H2,1-3H3/t21-,22-/m1/s1
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25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214224
PNG
(CHEMBL398241 | N-(5-((R)-3-((S)-3-(3-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1cccc(Cl)c1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-12-9-20(16-27(26)36-2)23(10-7-18-5-4-6-21(28)13-18)29-17-22(31)14-19-8-11-25(32)24(15-19)30-37(3,33)34/h4-6,8-9,11-13,15-16,22-23,29-32H,7,10,14,17H2,1-3H3/t22-,23+/m1/s1
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26n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells


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


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


(Homo sapiens (Human))
BDBM50214224
PNG
(CHEMBL398241 | N-(5-((R)-3-((S)-3-(3-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1cccc(Cl)c1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-12-9-20(16-27(26)36-2)23(10-7-18-5-4-6-21(28)13-18)29-17-22(31)14-19-8-11-25(32)24(15-19)30-37(3,33)34/h4-6,8-9,11-13,15-16,22-23,29-32H,7,10,14,17H2,1-3H3/t22-,23+/m1/s1
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29n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
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 |r,wU:18.18,12.14,wD:9.7,(24.17,-9.75,;25.51,-10.52,;25.51,-12.06,;26.84,-9.75,;28.17,-10.52,;28.17,-8.96,;26.84,-8.21,;8.49,-17.32,;9.81,-18.09,;11.15,-17.33,;12.49,-18.1,;13.83,-17.34,;13.83,-15.79,;12.5,-15.03,;11.16,-15.79,;15.16,-15.02,;15.16,-13.48,;16.49,-15.79,;17.83,-15.02,;17.83,-13.48,;19.16,-12.71,;20.49,-13.49,;21.83,-12.72,;21.83,-11.18,;20.49,-10.41,;19.16,-11.18,;19.16,-15.79,;20.56,-15.17,;21.59,-16.31,;20.82,-17.65,;19.32,-17.32,;23.12,-16.15,;23.74,-14.75,;25.27,-14.59,;26.18,-15.83,;25.55,-17.24,;24.02,-17.4,;27.71,-15.67,;28.62,-16.91,;28.34,-14.26,)|
Show InChI InChI=1/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-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214223
PNG
(CHEMBL251347 | N-(2-hydroxy-5-((R)-2-hydroxy-3-((S...)
Show SMILES COc1ccc(cc1)[C@H](CCc1ccccc1)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C26H32N2O5S/c1-33-23-12-10-21(11-13-23)24(14-8-19-6-4-3-5-7-19)27-18-22(29)16-20-9-15-26(30)25(17-20)28-34(2,31)32/h3-7,9-13,15,17,22,24,27-30H,8,14,16,18H2,1-2H3/t22-,24+/m1/s1
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31n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214231
PNG
(CHEMBL249359 | N-(5-((S)-3-((R)-1-(3,4-dichlorophe...)
Show SMILES CS(=O)(=O)Nc1cc(C[C@H](O)CN[C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O
Show InChI InChI=1S/C24H26Cl2N2O4S/c1-33(31,32)28-23-13-17(7-10-24(23)30)11-19(29)15-27-22(12-16-5-3-2-4-6-16)18-8-9-20(25)21(26)14-18/h2-10,13-14,19,22,27-30H,11-12,15H2,1H3/t19-,22+/m0/s1
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38n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells


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


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


(Homo sapiens (Human))
BDBM50103207
PNG
(CHEMBL3393382)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cccc(c1)-c1ccc2c(N)n[nH]c2c1 |r,wU:2.1,wD:5.8,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-5.05,3.84,;-6.38,3.07,;-6.38,1.53,;-5.05,.76,;-3.71,1.53,;-3.72,3.07,;-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/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34)/t20-,21-,26?
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42n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a after 10 to 120 mins


Bioorg Med Chem Lett 25: 925-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RWP
More data for this
Ligand-Target Pair
Plasma kallikrein


(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 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;26.66,-26.41,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;29.23,-24.74,;32.92,-23.01,;33.83,-24.25,;33.55,-21.6,)|
Show InChI InChI=1/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-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Plasma kallikrein


(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 |r,wU:12.14,wD:9.7,18.17,(39.15,-34.6,;40.47,-35.36,;40.47,-36.89,;41.79,-34.6,;43.11,-35.36,;41.79,-33.07,;43.11,-33.82,;26.66,-34.02,;27.43,-35.36,;26.66,-36.68,;25.12,-36.68,;24.35,-38.02,;25.12,-39.35,;26.66,-39.35,;27.43,-38.02,;24.35,-40.69,;22.81,-40.69,;25.12,-42.02,;24.35,-43.36,;22.81,-43.36,;22.04,-44.69,;22.81,-46.02,;22.04,-47.35,;20.5,-47.35,;19.73,-46.02,;20.5,-44.69,;25.12,-44.69,;26.65,-44.85,;26.97,-46.36,;25.64,-47.13,;24.49,-46.1,;28.38,-46.98,;28.54,-48.51,;29.95,-49.15,;31.19,-48.24,;32.7,-48.56,;33.32,-49.96,;33.47,-47.22,;32.44,-46.08,;31.03,-46.71,;29.63,-46.08,)|
Show InChI InChI=1/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-;/s2
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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)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214215
PNG
(CHEMBL251581 | N-(2-hydroxy-5-((S)-2-hydroxy-3-((R...)
Show SMILES COc1ccc(cc1)[C@@H](Cc1ccccc1)NC[C@@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C25H30N2O5S/c1-32-22-11-9-20(10-12-22)23(15-18-6-4-3-5-7-18)26-17-21(28)14-19-8-13-25(29)24(16-19)27-33(2,30)31/h3-13,16,21,23,26-29H,14-15,17H2,1-2H3/t21-,23+/m0/s1
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53n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2007.05.030
BindingDB Entry DOI: 10.7270/Q2M61JZT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50214242
PNG
(CHEMBL447786 | N-(5-((R)-3-((S)-3-(2-chlorophenyl)...)
Show SMILES COc1ccc(cc1OC)[C@H](CCc1ccccc1Cl)NC[C@H](O)Cc1ccc(O)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C27H33ClN2O6S/c1-35-26-13-10-20(16-27(26)36-2)23(11-9-19-6-4-5-7-22(19)28)29-17-21(31)14-18-8-12-25(32)24(15-18)30-37(3,33)34/h4-8,10,12-13,15-16,21,23,29-32H,9,11,14,17H2,1-3H3/t21-,23+/m1/s1
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57n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 receptor expressed in CHO cells


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


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


(Homo sapiens (Human))
BDBM50214220
PNG
(CHEMBL251555 | N-(5-((R)-3-((S)-1-(3,4-bis(difluor...)
Show SMILES CS(=O)(=O)Nc1cc(C[C@@H](O)CN[C@@H](CCc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
Show InChI InChI=1S/C27H30F4N2O6S/c1-40(36,37)33-22-14-18(8-11-23(22)35)13-20(34)16-32-21(10-7-17-5-3-2-4-6-17)19-9-12-24(38-26(28)29)25(15-19)39-27(30)31/h2-6,8-9,11-12,14-15,20-21,26-27,32-35H,7,10,13,16H2,1H3/t20-,21+/m1/s1
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59n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


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


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


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


(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 |r,wU:18.18,12.14,wD:9.7,(24.17,-9.75,;25.51,-10.52,;25.51,-12.06,;26.84,-9.75,;28.17,-10.52,;28.17,-8.96,;26.84,-8.21,;8.49,-17.32,;9.81,-18.09,;11.15,-17.33,;12.49,-18.1,;13.83,-17.34,;13.83,-15.79,;12.5,-15.03,;11.16,-15.79,;15.16,-15.02,;15.16,-13.48,;16.49,-15.79,;17.83,-15.02,;17.83,-13.48,;19.16,-12.71,;20.49,-13.49,;21.83,-12.72,;21.83,-11.18,;20.49,-10.41,;19.16,-11.18,;19.16,-15.79,;20.56,-15.17,;21.59,-16.31,;20.82,-17.65,;19.32,-17.32,;23.12,-16.15,;23.74,-14.75,;25.27,-14.59,;26.18,-15.83,;25.55,-17.24,;24.02,-17.4,;27.71,-15.67,;28.62,-16.91,;28.34,-14.26,)|
Show InChI InChI=1/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-;/s2
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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)


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