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Compile Data Set for Download or QSAR

Found 446 hits with Last Name = 'kolkhof' and Initial = 'p'   
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
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521144
PNG
(US11149023, Example 39)
Show SMILES FC(F)(F)[C@@H](Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CS(=O)(=O)C1 |r|
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n/an/a 0.480n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM466529
PNG
(2-{[5-Acetyl-1-(2-chlorophenyl)-1H-1,2,4-triazol-3...)
Show SMILES CC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1Cl |r|
Show InChI InChI=1S/C22H17Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-5-3-2-4-15(16)24)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-6-8-14(23)9-7-13/h2-9,17,35H,10-11H2,1H3/t17-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

US Patent US10800746 (2020)


BindingDB Entry DOI: 10.7270/Q2348PGH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50327343
PNG
(2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-...)
Show SMILES Cc1nn(c(Nc2ccccc2C(O)=O)c1-c1cc(F)c2nccnc2c1)-c1ccccc1C
Show InChI InChI=1S/C26H20FN5O2/c1-15-7-3-6-10-22(15)32-25(30-20-9-5-4-8-18(20)26(33)34)23(16(2)31-32)17-13-19(27)24-21(14-17)28-11-12-29-24/h3-14,30H,1-2H3,(H,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay

Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521168
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CC(F)(F)C1
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n/an/a 0.720n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521140
PNG
(US11149023, Example 34)
Show SMILES FC(F)(F)CCC(=O)N[C@@H](Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
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n/an/a 0.820n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM190302
PNG
(US9180120, 6)
Show SMILES NC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C23H22Cl2F3N5O5/c24-15-7-5-13(6-8-15)20-31-33(22(37)32(20)10-18(34)23(26,27)28)11-19(35)30-9-14(12-38-21(29)36)16-3-1-2-4-17(16)25/h1-8,14,18,34H,9-12H2,(H2,29,36)(H,30,35)/t14?,18-/m0/s1
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Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtitre plates an...

US Patent US9180120 (2015)


BindingDB Entry DOI: 10.7270/Q2KK99KH
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM190298
PNG
(US9180120, 2)
Show SMILES NC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C24H22ClF6N5O5/c25-15-7-5-13(6-8-15)20-34-36(22(40)35(20)10-18(37)24(29,30)31)11-19(38)33-9-14(12-41-21(32)39)16-3-1-2-4-17(16)23(26,27)28/h1-8,14,18,37H,9-12H2,(H2,32,39)(H,33,38)/t14?,18-/m0/s1
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Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtitre plates an...

US Patent US9180120 (2015)


BindingDB Entry DOI: 10.7270/Q2KK99KH
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521129
PNG
(US11149023, Example 23 | tert-Butyl 3-({3-[3-(4-ch...)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)C(=O)NC(CN(C(=O)NCc1ncn(n1)-c1ncccc1Cl)C(=N)c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.01n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521172
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES FC(F)(F)CC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.15n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521138
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)CCC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.17n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521169
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES CS(=O)(=O)CC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521117
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)CC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM466533
PNG
(US10800746, Example WO 2011/104322 56)
Show SMILES COC(=O)Cn1nc(nc1Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C23H19Cl2F3N6O4/c1-38-19(36)12-33-18(29-20(30-33)15-4-2-3-5-16(15)25)11-34-22(37)32(10-17(35)23(26,27)28)21(31-34)13-6-8-14(24)9-7-13/h2-9,17,35H,10-12H2,1H3/t17-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

US Patent US10800746 (2020)


BindingDB Entry DOI: 10.7270/Q2348PGH
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521151
PNG
(US11149023, Example 46)
Show SMILES CS(=O)(=O)CC(=O)N[C@@H](Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
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n/an/a 1.35n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50327327
PNG
(2-(4-(4-fluorophenyl)-3-methyl-1-o-tolyl-1H-pyrazo...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(F)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C25H22FN3O3/c1-15-6-4-5-7-22(15)29-24(23(16(2)28-29)17-8-10-18(26)11-9-17)27-21-13-12-19(32-3)14-20(21)25(30)31/h4-14,27H,1-3H3,(H,30,31)
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n/an/a 1.39n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay

Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192452
PNG
(US9187466, 50 | US9687476, 50)
Show SMILES O[C@@H](Cn1c(nn(Cc2nnc(Cc3ccccc3F)[nH]2)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
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n/an/a 1.40n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9187466 (2015)


BindingDB Entry DOI: 10.7270/Q2WQ02MT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192452
PNG
(US9187466, 50 | US9687476, 50)
Show SMILES O[C@@H](Cn1c(nn(Cc2nnc(Cc3ccccc3F)[nH]2)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
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n/an/a 1.40n/an/an/an/an/a37



Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9687476 (2017)


BindingDB Entry DOI: 10.7270/Q2ZG6QDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521148
PNG
(US11149023, Example 43)
Show SMILES FC(F)(F)[C@H](Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1(CC1)C(F)(F)F |r|
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TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192451
PNG
(US9187466, 49 | US9687476, 49)
Show SMILES O[C@@H](Cn1c(nn(Cc2nnc(Cc3ccccc3Cl)[nH]2)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
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Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9687476 (2017)


BindingDB Entry DOI: 10.7270/Q2ZG6QDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521146
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1(CC1)C(F)(F)F
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TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192451
PNG
(US9187466, 49 | US9687476, 49)
Show SMILES O[C@@H](Cn1c(nn(Cc2nnc(Cc3ccccc3Cl)[nH]2)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
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Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9187466 (2015)


BindingDB Entry DOI: 10.7270/Q2WQ02MT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521167
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CS(=O)(=O)C1
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TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521158
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CC(F)(F)CN1
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TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521113
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CC1(F)F
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n/an/a 1.65n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521143
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CS(=O)(=O)C1
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TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521131
PNG
((2E)-N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyrid...)
Show SMILES FC(F)(F)\C=C\C(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.75n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521149
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES CS(=O)(=O)CC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.75n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521134
PNG
(US11149023, Example 28 | tert-Butyl [1-({3-[3-(4-c...)
Show SMILES CC(C)(C)OC(=O)NC1(CCC1)C(=O)NC(CN(C(=O)NCC1NN(C=N1)c1ncccc1Cl)C(=N)c1ccc(Cl)cc1)C(F)(F)F |c:26|
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n/an/a 1.85n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521152
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CCCN1
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n/an/a 1.85n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521164
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES FC(F)(F)CCC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521174
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)NC(=O)C1NCC1(F)F
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n/an/a 1.95n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521160
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1NCC1(F)F
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n/an/a 1.95n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192449
PNG
(US9187466, 32 | US9687476, 32)
Show SMILES OC(=O)c1cccc(Cn2c(nn(Cc3nnc(Cc4c(Cl)cccc4Cl)[nH]3)c2=O)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C26H19Cl3N6O3/c27-18-9-7-16(8-10-18)24-33-35(26(38)34(24)13-15-3-1-4-17(11-15)25(36)37)14-23-30-22(31-32-23)12-19-20(28)5-2-6-21(19)29/h1-11H,12-14H2,(H,36,37)(H,30,31,32)
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n/an/a 2n/an/an/an/an/a37



Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9687476 (2017)


BindingDB Entry DOI: 10.7270/Q2ZG6QDG
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192449
PNG
(US9187466, 32 | US9687476, 32)
Show SMILES OC(=O)c1cccc(Cn2c(nn(Cc3nnc(Cc4c(Cl)cccc4Cl)[nH]3)c2=O)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C26H19Cl3N6O3/c27-18-9-7-16(8-10-18)24-33-35(26(38)34(24)13-15-3-1-4-17(11-15)25(36)37)14-23-30-22(31-32-23)12-19-20(28)5-2-6-21(19)29/h1-11H,12-14H2,(H,36,37)(H,30,31,32)
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Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9187466 (2015)


BindingDB Entry DOI: 10.7270/Q2WQ02MT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM190348
PNG
(US9180120, 52)
Show SMILES NC(=O)OC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(Cl)c1Cl |r|
Show InChI InChI=1S/C22H19Cl3F3N5O5/c23-12-6-4-11(5-7-12)19-31-33(21(37)32(19)9-16(34)22(26,27)28)10-17(35)30-8-15(38-20(29)36)13-2-1-3-14(24)18(13)25/h1-7,15-16,34H,8-10H2,(H2,29,36)(H,30,35)/t15?,16-/m0/s1
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Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtitre plates an...

US Patent US9180120 (2015)


BindingDB Entry DOI: 10.7270/Q2KK99KH
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM190343
PNG
(US9180120, 47)
Show SMILES NC(=O)OC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H20Cl2F3N5O5/c23-13-7-5-12(6-8-13)19-30-32(21(36)31(19)10-17(33)22(25,26)27)11-18(34)29-9-16(37-20(28)35)14-3-1-2-4-15(14)24/h1-8,16-17,33H,9-11H2,(H2,28,35)(H,29,34)/t16?,17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtitre plates an...

US Patent US9180120 (2015)


BindingDB Entry DOI: 10.7270/Q2KK99KH
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521121
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CC(F)(F)C1
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n/an/a 2.05n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521125
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES CS(=O)(=O)NCC(=O)NC(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM466527
PNG
(2-{[5-Acetyl-1-(3-chlorophenyl)-1H-1,2,4-triazol-3...)
Show SMILES CC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C22H17Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,17,35H,10-11H2,1H3/t17-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

US Patent US10800746 (2020)


BindingDB Entry DOI: 10.7270/Q2348PGH
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521124
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CC1C(F)(F)F
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM466531
PNG
(5-(4-Chlorophenyl)-2-({1-(3-chlorophenyl)-5-[(1S,R...)
Show SMILES CC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(=O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1
Show InChI InChI=1S/C22H17Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,34H,10-11H2,1H3
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n/an/a 2.80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

US Patent US10800746 (2020)


BindingDB Entry DOI: 10.7270/Q2348PGH
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521157
PNG
(5-Chloro-N-{3-[3-(4-chlorophenyl)-1-{[1-(3-chlorop...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)s1
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n/an/a 2.80n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50327337
PNG
(5-methoxy-2-(3-methyl-1-phenyl-4-(quinoxalin-6-yl)...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C26H21N5O3/c1-16-24(17-8-10-22-23(14-17)28-13-12-27-22)25(31(30-16)18-6-4-3-5-7-18)29-21-11-9-19(34-2)15-20(21)26(32)33/h3-15,29H,1-2H3,(H,32,33)
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n/an/a 2.80n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay

Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521156
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)C1CCNC1=O
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521163
PNG
(N-{3-[3-(4-Chlorophenyl)-5-oxo-1-({1-[3-(trifluoro...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2C(F)(F)F)c1=O)-c1ccc(Cl)cc1)NC(=O)C1(CC1)C(F)(F)F
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM190338
PNG
(US9180120, 42)
Show SMILES NC(=O)OC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1C(F)(F)F |r|
Show InChI InChI=1S/C23H20ClF6N5O5/c24-13-7-5-12(6-8-13)19-33-35(21(39)34(19)10-17(36)23(28,29)30)11-18(37)32-9-16(40-20(31)38)14-3-1-2-4-15(14)22(25,26)27/h1-8,16-17,36H,9-11H2,(H2,31,38)(H,32,37)/t16?,17-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtitre plates an...

US Patent US9180120 (2015)


BindingDB Entry DOI: 10.7270/Q2KK99KH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50327325
PNG
(5-methoxy-2-(3-methyl-1-o-tolyl-4-p-tolyl-1H-pyraz...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc(C)cc2)c(c1)C(O)=O
Show InChI InChI=1S/C26H25N3O3/c1-16-9-11-19(12-10-16)24-18(3)28-29(23-8-6-5-7-17(23)2)25(24)27-22-14-13-20(32-4)15-21(22)26(30)31/h5-15,27H,1-4H3,(H,30,31)
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n/an/a 3.16n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay

Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM521155
PNG
(N-{3-[3-(4-Chlorophenyl)-1-{[1-(3-chloropyridin-2-...)
Show SMILES FC(F)(F)C(Cn1c(nn(Cc2ncn(n2)-c2ncccc2Cl)c1=O)-c1ccc(Cl)cc1)NC(=O)[C@H]1CC(CN1)C(F)(F)F |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
The identification of agonists and antagonists of the V1a and V2 vasopressin receptors from humans, rats and dogs as well as the quantification of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SQ93JT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50327333
PNG
(5-methoxy-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-toly...)
Show SMILES COc1ccc(Nc2c(c(C)nn2-c2ccccc2C)-c2ccc3nccnc3c2)c(c1)C(O)=O
Show InChI InChI=1S/C27H23N5O3/c1-16-6-4-5-7-24(16)32-26(30-21-11-9-19(35-3)15-20(21)27(33)34)25(17(2)31-32)18-8-10-22-23(14-18)29-13-12-28-22/h4-15,30H,1-3H3,(H,33,34)
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Article
PubMed
n/an/a 3.20n/an/an/an/an/an/a



Bayer Schering Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor by cAMP assay

Bioorg Med Chem Lett 20: 5891-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.095
BindingDB Entry DOI: 10.7270/Q2FQ9WV8
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM192468
PNG
(US10800746, Example WO 2011/104322 110 | US9187466...)
Show SMILES O[C@@H](Cn1c(nn(Cc2cn(cn2)-c2ccccc2Cl)c1=O)-c1ccc(Cl)cc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H16Cl2F3N5O2/c22-14-7-5-13(6-8-14)19-28-31(20(33)30(19)11-18(32)21(24,25)26)10-15-9-29(12-27-15)17-4-2-1-3-16(17)23/h1-9,12,18,32H,10-11H2/t18-/m0/s1
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US Patent
n/an/a 3.30n/an/an/an/an/a37



Bayer Intellectual Property GmbH

US Patent


Assay Description
On the day before the assay, the cells are plated out in culture medium (DMEM, 10% FCS, 2 mM glutamine, 10 mM HEPES) in 384-well microtiter plates an...

US Patent US9687476 (2017)


BindingDB Entry DOI: 10.7270/Q2ZG6QDG
More data for this
Ligand-Target Pair
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