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Compile Data Set for Download or QSAR

Found 353 hits with Last Name = 'konkar' and Initial = 'a'   
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
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50470923
PNG
(CHEMBL122757)
Show SMILES Oc1cc2CCNC(Cc3cc(I)cc(I)c3)c2cc1O
Show InChI InChI=1S/C16H15I2NO2/c17-11-3-9(4-12(18)7-11)5-14-13-8-16(21)15(20)6-10(13)1-2-19-14/h3-4,6-8,14,19-21H,1-2,5H2
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 0.302n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


Assay Description
Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol ...

J Med Chem 39: 3701-11 (1996)


Article DOI: 10.1021/jm960208o
BindingDB Entry DOI: 10.7270/Q2Q52SBM
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140558
PNG
(US8912221, 31)
Show SMILES COc1ncc(cn1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C27H23ClF2N6O5/c1-13(33-25(38)27(11-40-12-27)35-24(37)16-9-31-26(39-3)32-10-16)18-5-4-15(6-20(18)29)19-7-17(28)8-21(30)22(19)23-34-14(2)41-36-23/h4-10,13H,11-12H2,1-3H3,(H,33,38)(H,35,37)/t13-/m1/s1
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 0.600n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140539
PNG
(US8912221, 12)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(COC2)NC(=O)c2ccno2)c(F)c1 |r|
Show InChI InChI=1S/C24H21ClFN3O6/c1-13(28-23(32)24(11-34-12-24)29-21(30)19-8-9-27-35-19)15-7-6-14(10-18(15)26)16-4-3-5-17(25)20(16)22(31)33-2/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,29,30)/t13-/m1/s1
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 0.800n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140552
PNG
(US8912221, 25)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1ccnnc1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(10-38-11-25)34-23(36)14-3-4-30-31-9-14)21-19(28)5-15(8-29-21)17-6-16(26)7-18(27)20(17)22-33-13(2)39-35-22/h3-9,12H,10-11H2,1-2H3,(H,32,37)(H,34,36)/t12-/m1/s1
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 1n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140540
PNG
(US8912221, 13)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(COC2)NC(=O)c2cc(C)no2)c(F)c1 |r|
Show InChI InChI=1S/C25H23ClFN3O6/c1-13-9-20(36-30-13)22(31)29-25(11-35-12-25)24(33)28-14(2)16-8-7-15(10-19(16)27)17-5-4-6-18(26)21(17)23(32)34-3/h4-10,14H,11-12H2,1-3H3,(H,28,33)(H,29,31)/t14-/m1/s1
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 1n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140550
PNG
(US8912221, 23)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cc(C)no1)c1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C25H22ClF2N7O4/c1-12-6-20(39-33-12)23(36)30-25(10-38-11-25)24(37)29-13(2)16-5-4-14(7-18(16)27)17-8-15(26)9-19(28)21(17)22-31-34-35(3)32-22/h4-9,13H,10-11H2,1-3H3,(H,29,37)(H,30,36)/t13-/m1/s1
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 1n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140542
PNG
(US8912221, 15)
Show SMILES COc1ncc(cn1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C26H22ClF2N7O5/c1-12(33-24(38)26(10-40-11-26)35-23(37)15-8-31-25(39-3)32-9-15)21-19(29)4-14(7-30-21)17-5-16(27)6-18(28)20(17)22-34-13(2)41-36-22/h4-9,12H,10-11H2,1-3H3,(H,33,38)(H,35,37)/t12-/m1/s1
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 1.10n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140567
PNG
(US8912221, 40)
Show SMILES COc1ncc(cn1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C25H22Cl2F3N5O5/c1-12(34-23(37)25(10-39-11-25)35-22(36)14-7-32-24(38-2)33-8-14)20-18(28)3-13(6-31-20)16-4-15(26)5-17(27)21(16)40-9-19(29)30/h3-8,12,19H,9-11H2,1-2H3,(H,34,37)(H,35,36)/t12-/m1/s1
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 1.10n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140532
PNG
(US8912221, 5)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cncnc1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(9-38-10-25)34-23(36)15-6-29-11-30-7-15)21-19(28)3-14(8-31-21)17-4-16(26)5-18(27)20(17)22-33-13(2)39-35-22/h3-8,11-12H,9-10H2,1-2H3,(H,32,37)(H,34,36)/t12-/m1/s1
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 1.10n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140571
PNG
(US8912221, 44)
Show SMILES COc1ncc(cn1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C26H23ClF2N8O4/c1-13(32-24(39)26(11-41-12-26)33-23(38)15-9-30-25(40-3)31-10-15)17-5-4-14(6-19(17)28)18-7-16(27)8-20(29)21(18)22-34-36-37(2)35-22/h4-10,13H,11-12H2,1-3H3,(H,32,39)(H,33,38)/t13-/m1/s1
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 1.10n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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 1.10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140563
PNG
(US8912221, 36)
Show SMILES COc1ncc(cn1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C25H22ClF2N9O4/c1-12(32-23(39)25(10-41-11-25)33-22(38)14-8-30-24(40-3)31-9-14)20-18(28)4-13(7-29-20)16-5-15(26)6-17(27)19(16)21-34-36-37(2)35-21/h4-9,12H,10-11H2,1-3H3,(H,32,39)(H,33,38)/t12-/m1/s1
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 1.20n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140551
PNG
(US8912221, 24)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cc(C)no1)c1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C26H22ClF2N5O5/c1-12-6-21(39-33-12)24(35)32-26(10-37-11-26)25(36)30-13(2)17-5-4-15(7-19(17)28)18-8-16(27)9-20(29)22(18)23-31-14(3)38-34-23/h4-9,13H,10-11H2,1-3H3,(H,30,36)(H,32,35)/t13-/m1/s1
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 1.20n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140557
PNG
(US8912221, 30)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cccnc1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C26H21ClF2N6O4/c1-13(32-25(37)26(11-38-12-26)34-24(36)15-4-3-5-30-9-15)22-20(29)6-16(10-31-22)18-7-17(27)8-19(28)21(18)23-33-14(2)39-35-23/h3-10,13H,11-12H2,1-2H3,(H,32,37)(H,34,36)/t13-/m1/s1
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 1.30n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140570
PNG
(US8912221, 43)
Show SMILES COc1cc(on1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C25H22ClF2N7O5/c1-12(29-24(37)25(10-39-11-25)30-23(36)19-9-20(38-3)33-40-19)15-5-4-13(6-17(15)27)16-7-14(26)8-18(28)21(16)22-31-34-35(2)32-22/h4-9,12H,10-11H2,1-3H3,(H,29,37)(H,30,36)/t12-/m1/s1
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 1.40n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140541
PNG
(US8912221, 14)
Show SMILES COc1cc(on1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C25H21ClF2N6O6/c1-11(30-24(36)25(9-38-10-25)32-23(35)18-7-19(37-3)33-40-18)21-17(28)4-13(8-29-21)15-5-14(26)6-16(27)20(15)22-31-12(2)39-34-22/h4-8,11H,9-10H2,1-3H3,(H,30,36)(H,32,35)/t11-/m1/s1
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 1.40n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140555
PNG
(US8912221, 28)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cncc(N)c1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C26H22ClF2N7O4/c1-12(33-25(38)26(10-39-11-26)35-24(37)15-3-17(30)9-31-7-15)22-20(29)4-14(8-32-22)18-5-16(27)6-19(28)21(18)23-34-13(2)40-36-23/h3-9,12H,10-11,30H2,1-2H3,(H,33,38)(H,35,37)/t12-/m1/s1
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 1.40n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50470918
PNG
(CHEMBL123596)
Show SMILES Nc1c(I)cc(CC2NCCc3cc(O)c(O)cc23)cc1I
Show InChI InChI=1S/C16H16I2N2O2/c17-11-3-8(4-12(18)16(11)19)5-13-10-7-15(22)14(21)6-9(10)1-2-20-13/h3-4,6-7,13,20-22H,1-2,5,19H2
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 1.5n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


Assay Description
Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol ...

J Med Chem 39: 3701-11 (1996)


Article DOI: 10.1021/jm960208o
BindingDB Entry DOI: 10.7270/Q2Q52SBM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50470917
PNG
(CHEMBL120278)
Show SMILES Oc1cc2CCNC(Cc3cc(I)c(I)c(I)c3)c2cc1O
Show InChI InChI=1S/C16H14I3NO2/c17-11-3-8(4-12(18)16(11)19)5-13-10-7-15(22)14(21)6-9(10)1-2-20-13/h3-4,6-7,13,20-22H,1-2,5H2
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 1.5n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


Assay Description
Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol ...

J Med Chem 39: 3701-11 (1996)


Article DOI: 10.1021/jm960208o
BindingDB Entry DOI: 10.7270/Q2Q52SBM
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140547
PNG
(US8912221, 20)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cc(C)no1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C24H21ClF2N8O4/c1-11-4-18(39-33-11)22(36)30-24(9-38-10-24)23(37)29-12(2)20-17(27)5-13(8-28-20)15-6-14(25)7-16(26)19(15)21-31-34-35(3)32-21/h4-8,12H,9-10H2,1-3H3,(H,29,37)(H,30,36)/t12-/m1/s1
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 1.60n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140543
PNG
(US8912221, 16)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1snnc1C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C24H20ClF2N7O4S/c1-10(29-23(36)24(8-37-9-24)31-22(35)20-11(2)32-34-39-20)19-17(27)4-13(7-28-19)15-5-14(25)6-16(26)18(15)21-30-12(3)38-33-21/h4-7,10H,8-9H2,1-3H3,(H,29,36)(H,31,35)/t10-/m1/s1
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 1.60n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140534
PNG
(US8912221, 7)
Show SMILES COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(COC2)NC(=O)c2cncnc2)c(F)c1 |r|
Show InChI InChI=1S/C25H22ClFN4O5/c1-14(30-24(34)25(11-36-12-25)31-22(32)16-9-28-13-29-10-16)17-7-6-15(8-20(17)27)18-4-3-5-19(26)21(18)23(33)35-2/h3-10,13-14H,11-12H2,1-2H3,(H,30,34)(H,31,32)/t14-/m1/s1
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 1.60n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140549
PNG
(US8912221, 22)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)C(F)(F)F)c1ccc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C22H18ClF5N6O3/c1-10(29-19(35)21(8-37-9-21)30-20(36)22(26,27)28)13-4-3-11(5-15(13)24)14-6-12(23)7-16(25)17(14)18-31-33-34(2)32-18/h3-7,10H,8-9H2,1-2H3,(H,29,35)(H,30,36)/t10-/m1/s1
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 1.70n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50208974
PNG
(CHEMBL390543 | N-cyclohexyl-2-(2,4-dichlorophenyl)...)
Show SMILES Cc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H23Cl2N3O/c1-15-7-10-18(11-8-15)28-14-21(23(29)26-17-5-3-2-4-6-17)27-22(28)19-12-9-16(24)13-20(19)25/h7-14,17H,2-6H2,1H3,(H,26,29)
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 1.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM82487
PNG
(TMQ, 3',5'-Diiodo)
Show SMILES COc1c(I)cc(CC2NCCc3cc(O)c(O)cc23)cc1I
Show InChI InChI=1S/C17H17I2NO3/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14/h4-5,7-8,14,20-22H,2-3,6H2,1H3
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 2n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


Assay Description
Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol ...

J Med Chem 39: 3701-11 (1996)


Article DOI: 10.1021/jm960208o
BindingDB Entry DOI: 10.7270/Q2Q52SBM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM82487
PNG
(TMQ, 3',5'-Diiodo)
Show SMILES COc1c(I)cc(CC2NCCc3cc(O)c(O)cc23)cc1I
Show InChI InChI=1S/C17H17I2NO3/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14/h4-5,7-8,14,20-22H,2-3,6H2,1H3
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 2n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
Binding Affinity against human beta-2 adrenergic receptor expressed in Chinese hamster ovary(CHO) cells was measured by using [125I]ICYP radioligand

J Med Chem 42: 2287-94 (1999)


Article DOI: 10.1021/jm990012z
BindingDB Entry DOI: 10.7270/Q2057JN4
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50470916
PNG
(CHEMBL121704)
Show SMILES Oc1cc2CCNC(Cc3ccc(NC(=O)c4ccccc4)c(I)c3)c2cc1O
Show InChI InChI=1S/C23H21IN2O3/c24-18-10-14(6-7-19(18)26-23(29)15-4-2-1-3-5-15)11-20-17-13-22(28)21(27)12-16(17)8-9-25-20/h1-7,10,12-13,20,25,27-28H,8-9,11H2,(H,26,29)
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 2n/an/an/an/an/an/an/an/a



University of Tennessee-Memphis

Curated by ChEMBL


Assay Description
Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol ...

J Med Chem 39: 3701-11 (1996)


Article DOI: 10.1021/jm960208o
BindingDB Entry DOI: 10.7270/Q2Q52SBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50198507
PNG
(2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-methyl...)
Show SMILES Cc1c2c(CCN(N3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl |(-4.72,3.29,;-4.23,1.83,;-2.75,1.36,;-2.75,-.19,;-1.41,-.96,;-.07,-.19,;-.07,1.36,;1.26,2.13,;2.6,1.34,;3.93,2.11,;3.94,3.65,;2.61,4.42,;1.26,3.66,;-1.41,2.14,;-1.41,3.68,;-4.22,-.67,;-5.13,.57,;-6.67,.56,;-7.45,1.88,;-8.98,1.87,;-9.74,.53,;-11.28,.52,;-8.96,-.8,;-7.42,-.78,;-4.68,-2.14,;-6.19,-2.46,;-6.66,-3.93,;-5.62,-5.07,;-6.09,-6.53,;-4.11,-4.73,;-3.65,-3.27,;-2.15,-2.93,)|
Show InChI InChI=1S/C25H24Cl3N3O/c1-16-23-22(11-14-30(25(23)32)29-12-3-2-4-13-29)31(21-10-9-19(27)15-20(21)28)24(16)17-5-7-18(26)8-6-17/h5-10,15H,2-4,11-14H2,1H3
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 2.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells

Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140561
PNG
(US8912221, 34)
Show SMILES COc1cc(on1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1nnn(C)n1 |r|
Show InChI InChI=1S/C24H21ClF2N8O5/c1-11(29-23(37)24(9-39-10-24)30-22(36)17-7-18(38-3)33-40-17)20-16(27)4-12(8-28-20)14-5-13(25)6-15(26)19(14)21-31-34-35(2)32-21/h4-8,11H,9-10H2,1-3H3,(H,29,37)(H,30,36)/t11-/m1/s1
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 2.20n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50208948
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl...)
Show SMILES Clc1ccc(cc1)-n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H21Cl2N3O/c23-15-10-12-17(13-11-15)27-14-20(22(28)25-16-6-2-1-3-7-16)26-21(27)18-8-4-5-9-19(18)24/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)
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 2.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140559
PNG
(US8912221, 32)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1ccno1)c1ccc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C24H20Cl2F3N3O5/c1-12(31-23(34)24(10-35-11-24)32-22(33)19-4-5-30-37-19)15-3-2-13(6-18(15)27)16-7-14(25)8-17(26)21(16)36-9-20(28)29/h2-8,12,20H,9-11H2,1H3,(H,31,34)(H,32,33)/t12-/m1/s1
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 2.30n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140530
PNG
(US8912221, 3)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1ccno1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C24H19ClF2N6O5/c1-11(30-23(35)24(9-36-10-24)32-22(34)18-3-4-29-38-18)20-17(27)5-13(8-28-20)15-6-14(25)7-16(26)19(15)21-31-12(2)37-33-21/h3-8,11H,9-10H2,1-2H3,(H,30,35)(H,32,34)/t11-/m1/s1
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 2.40n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140531
PNG
(US8912221, 4)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cc(C)no1)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C25H21ClF2N6O5/c1-11-4-19(39-33-11)23(35)32-25(9-37-10-25)24(36)30-12(2)21-18(28)5-14(8-29-21)16-6-15(26)7-17(27)20(16)22-31-13(3)38-34-22/h4-8,12H,9-10H2,1-3H3,(H,30,36)(H,32,35)/t12-/m1/s1
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 2.5n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140538
PNG
(US8912221, 11)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cncnc1)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C24H20Cl2F3N5O4/c1-12(33-23(36)24(9-37-10-24)34-22(35)14-5-30-11-31-6-14)20-18(27)2-13(7-32-20)16-3-15(25)4-17(26)21(16)38-8-19(28)29/h2-7,11-12,19H,8-10H2,1H3,(H,33,36)(H,34,35)/t12-/m1/s1
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 2.60n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107177
PNG
(US8592426, 26)
Show SMILES COc1ncc(cn1)C(=O)NC1(CC1)C(=O)N[C@H]1CCc2cc(ccc12)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C28H24ClFN6O4/c1-14-33-24(36-40-14)23-20(10-18(29)11-21(23)30)16-3-5-19-15(9-16)4-6-22(19)34-26(38)28(7-8-28)35-25(37)17-12-31-27(39-2)32-13-17/h3,5,9-13,22H,4,6-8H2,1-2H3,(H,34,38)(H,35,37)/t22-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140528
PNG
(US8912221, 1)
Show SMILES C[C@@H](NC(=O)C1(COC1)NC(=O)c1cc(F)cc(c1)C(F)(F)F)c1ncc(cc1F)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C28H20ClF6N5O4/c1-12(37-26(42)27(10-43-11-27)39-25(41)14-3-16(28(33,34)35)6-18(30)4-14)23-21(32)5-15(9-36-23)19-7-17(29)8-20(31)22(19)24-38-13(2)44-40-24/h3-9,12H,10-11H2,1-2H3,(H,37,42)(H,39,41)/t12-/m1/s1
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 2.60n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50198532
PNG
(1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-cyclohexyl...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccccc1Cl |(26.26,-34.21,;26.75,-35.67,;28.23,-36.14,;28.24,-37.69,;29.57,-38.46,;30.91,-37.69,;30.91,-36.14,;32.25,-35.37,;33.58,-36.16,;34.91,-35.39,;34.92,-33.85,;33.59,-33.08,;32.25,-33.84,;29.57,-35.36,;29.57,-33.82,;26.77,-38.17,;25.85,-36.93,;24.31,-36.94,;23.54,-35.62,;22,-35.63,;21.24,-36.97,;19.7,-36.98,;22.03,-38.3,;23.56,-38.28,;26.3,-39.64,;24.79,-39.96,;24.32,-41.43,;25.36,-42.57,;26.87,-42.23,;27.33,-40.77,;28.84,-40.43,)|
Show InChI InChI=1S/C26H26Cl2N2O/c1-17-24-23(15-16-29(26(24)31)20-7-3-2-4-8-20)30(22-10-6-5-9-21(22)28)25(17)18-11-13-19(27)14-12-18/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3
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 2.80n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells

Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107189
PNG
(US8592426, 38)
Show SMILES COc1cc(on1)C(=O)NC1(CC1)C(=O)NC1CCc2cc(cnc12)-c1cc(Cl)cc(F)c1-c1noc(C)n1
Show InChI InChI=1S/C26H22ClFN6O5/c1-12-30-23(34-38-12)21-16(8-15(27)9-17(21)28)14-7-13-3-4-18(22(13)29-11-14)31-25(36)26(5-6-26)32-24(35)19-10-20(37-2)33-39-19/h7-11,18H,3-6H2,1-2H3,(H,31,36)(H,32,35)
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 3n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140545
PNG
(US8912221, 18)
Show SMILES COc1cc(on1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ncc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C24H21Cl2F3N4O6/c1-11(31-23(35)24(9-37-10-24)32-22(34)17-6-19(36-2)33-39-17)20-16(27)3-12(7-30-20)14-4-13(25)5-15(26)21(14)38-8-18(28)29/h3-7,11,18H,8-10H2,1-2H3,(H,31,35)(H,32,34)/t11-/m1/s1
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 3n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107176
PNG
(US8592426, 25)
Show SMILES Cc1nc(no1)-c1c(F)cc(Cl)cc1-c1ccc2[C@H](CCc2c1)NC(=O)C1(CC1)NC(=O)c1cncnc1 |r|
Show InChI InChI=1S/C27H22ClFN6O3/c1-14-32-24(35-38-14)23-20(9-18(28)10-21(23)29)16-2-4-19-15(8-16)3-5-22(19)33-26(37)27(6-7-27)34-25(36)17-11-30-13-31-12-17/h2,4,8-13,22H,3,5-7H2,1H3,(H,33,37)(H,34,36)/t22-/m0/s1
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 3.10n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140562
PNG
(US8912221, 35)
Show SMILES COc1ncc(cn1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ccc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C26H23Cl2F3N4O5/c1-13(34-24(37)26(11-39-12-26)35-23(36)15-8-32-25(38-2)33-9-15)17-4-3-14(5-20(17)29)18-6-16(27)7-19(28)22(18)40-10-21(30)31/h3-9,13,21H,10-12H2,1-2H3,(H,34,37)(H,35,36)/t13-/m1/s1
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 3.30n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107209
PNG
(US8592426, 59)
Show SMILES COc1cc(on1)C(=O)NC1(CC1)C(=O)NC1CCc2cc(cnc12)-c1cc(Cl)cc(F)c1-c1nnn(C)n1
Show InChI InChI=1S/C25H22ClFN8O4/c1-35-32-22(31-34-35)20-15(8-14(26)9-16(20)27)13-7-12-3-4-17(21(12)28-11-13)29-24(37)25(5-6-25)30-23(36)18-10-19(38-2)33-39-18/h7-11,17H,3-6H2,1-2H3,(H,29,37)(H,30,36)
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 3.5n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50198519
PNG
(1-(2-chlorophenyl)-2-(4-chlorophenyl)-3-methyl-5-(...)
Show SMILES Cc1c2c(CCN(N3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccccc1Cl |(-.3,-22.8,;.19,-24.26,;1.67,-24.73,;1.68,-26.28,;3.01,-27.05,;4.35,-26.28,;4.35,-24.73,;5.68,-23.96,;7.02,-24.75,;8.35,-23.99,;8.36,-22.45,;7.03,-21.67,;5.69,-22.44,;3.01,-23.95,;3.01,-22.41,;.2,-26.76,;-.71,-25.52,;-2.25,-25.54,;-3.02,-24.21,;-4.56,-24.22,;-5.32,-25.56,;-6.86,-25.58,;-4.53,-26.89,;-3,-26.87,;-.26,-28.23,;-1.77,-28.55,;-2.24,-30.02,;-1.2,-31.16,;.31,-30.82,;.77,-29.36,;2.27,-29.02,)|
Show InChI InChI=1S/C25H25Cl2N3O/c1-17-23-22(13-16-29(25(23)31)28-14-5-2-6-15-28)30(21-8-4-3-7-20(21)27)24(17)18-9-11-19(26)12-10-18/h3-4,7-12H,2,5-6,13-16H2,1H3
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 3.5n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells

Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
B1 bradykinin receptor


(Homo sapiens (Human))		BDBM140564
PNG
(US8912221, 37)
Show SMILES COc1cc(on1)C(=O)NC1(COC1)C(=O)N[C@H](C)c1ccc(cc1F)-c1cc(Cl)cc(Cl)c1OCC(F)F |r|
Show InChI InChI=1S/C25H22Cl2F3N3O6/c1-12(31-24(35)25(10-37-11-25)32-23(34)19-8-21(36-2)33-39-19)15-4-3-13(5-18(15)28)16-6-14(26)7-17(27)22(16)38-9-20(29)30/h3-8,12,20H,9-11H2,1-2H3,(H,31,35)(H,32,34)/t12-/m1/s1
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 3.5n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding, Bradykinin-1 receptor antagonist compounds were added in various concentrations in 50 mM Tris pH 7.4, 5 mM MgCl2 together with 6 nM Kall...

US Patent US8912221 (2014)


BindingDB Entry DOI: 10.7270/Q2668BWC
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107178
PNG
(US8592426, 27)
Show SMILES Cc1nc(no1)-c1c(F)cc(Cl)cc1-c1ccc2[C@H](CCc2c1)NC(=O)C1(CC1)NC(=O)c1ccnnc1 |r|
Show InChI InChI=1S/C27H22ClFN6O3/c1-14-32-24(35-38-14)23-20(11-18(28)12-21(23)29)16-2-4-19-15(10-16)3-5-22(19)33-26(37)27(7-8-27)34-25(36)17-6-9-30-31-13-17/h2,4,6,9-13,22H,3,5,7-8H2,1H3,(H,33,37)(H,34,36)/t22-/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107203
PNG
(US8592426, 53)
Show SMILES COc1cc(on1)C(=O)NC1(COC1)C(=O)N[C@H]1CCc2cc(ccc12)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C27H23ClFN5O6/c1-13-30-24(34-39-13)23-18(8-16(28)9-19(23)29)15-3-5-17-14(7-15)4-6-20(17)31-26(36)27(11-38-12-27)32-25(35)21-10-22(37-2)33-40-21/h3,5,7-10,20H,4,6,11-12H2,1-2H3,(H,31,36)(H,32,35)/t20-/m0/s1
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 3.60n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50208975
PNG
(1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethyl-N-((1...)
Show SMILES CCc1c(nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C24H25BrClN3O2/c1-2-20-22(24(31)27-19-9-5-6-10-21(19)30)28-23(17-7-3-4-8-18(17)26)29(20)16-13-11-15(25)12-14-16/h3-4,7-8,11-14,19,21,30H,2,5-6,9-10H2,1H3,(H,27,31)/t19-,21-/m0/s1
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 3.70n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50140237
PNG
(1-(4-Chloro-phenyl)-2-(2,4-dichloro-phenyl)-1H-imi...)
Show SMILES Clc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H20Cl3N3O/c23-14-6-9-17(10-7-14)28-13-20(22(29)26-16-4-2-1-3-5-16)27-21(28)18-11-8-15(24)12-19(18)25/h6-13,16H,1-5H2,(H,26,29)
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 3.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107181
PNG
(US8592426, 30)
Show SMILES COc1cc(on1)C(=O)NC1(CC1)C(=O)N[C@H]1CCc2cc(ccc12)-c1cc(Cl)cc(F)c1-c1noc(C)n1 |r|
Show InChI InChI=1S/C27H23ClFN5O5/c1-13-30-24(34-38-13)23-18(10-16(28)11-19(23)29)15-3-5-17-14(9-15)4-6-20(17)31-26(36)27(7-8-27)32-25(35)21-12-22(37-2)33-39-21/h3,5,9-12,20H,4,6-8H2,1-2H3,(H,31,36)(H,32,35)/t20-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
Kininogen-1


(Homo sapiens (Human))		BDBM107190
PNG
(US8592426, 116 | US8592426, 117 | US8592426, 39/40...)
Show SMILES Cc1nc(no1)-c1c(F)cc(Cl)cc1-c1cnc2C(CCc2c1)NC(=O)C1(CC1)NC(=O)c1ccnnc1
Show InChI InChI=1S/C26H21ClFN7O3/c1-13-32-23(35-38-13)21-18(9-17(27)10-19(21)28)16-8-14-2-3-20(22(14)29-11-16)33-25(37)26(5-6-26)34-24(36)15-4-7-30-31-12-15/h4,7-12,20H,2-3,5-6H2,1H3,(H,33,37)(H,34,36)
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 4n/an/an/an/an/an/an/an/a



Hoffmann—La Roche Inc.

US Patent


Assay Description
Binding assay using Bradykinin-1 receptor.

US Patent US8592426 (2013)


BindingDB Entry DOI: 10.7270/Q2WH2NN0
More data for this
Ligand-Target Pair
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