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Compile Data Set for Download or QSAR

Found 401 hits with Last Name = 'brnardic' and Initial = 'ej'   
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
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM12133
PNG
(3-(Indol-2-yl)indazole 23 | [5-(3-{5-[(4-fluoropip...)
Show SMILES NCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)
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n/an/a 0.110n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...

Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM12134
PNG
(2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
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n/an/a 0.25n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...

Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM12131
PNG
((5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
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n/an/a 0.300n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...

Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521182
PNG
(CHEMBL4456312 | US11260049, Ex. 123)
Show SMILES NC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C18H17Cl2N3O5S2/c19-13-2-4-14(5-3-13)29(25,26)17-9-23(11-18(17,24)10-22)30(27,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,24H,9-11,22H2/t17-,18-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM12132
PNG
(3-(Indol-2-yl)indazole 22 | [5-(3-{5-[(4-fluoropip...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H24FN7O/c25-17-5-7-32(8-6-17)12-14-1-4-19-16(9-14)11-21(26-19)24-18-3-2-15(10-20(18)27-29-24)23-22(13-33)28-31-30-23/h1-4,9-11,17,26,33H,5-8,12-13H2,(H,27,29)(H,28,30,31)
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n/an/a 0.300n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...

Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521192
PNG
(CHEMBL4547537 | US11260049, Ex. 121)
Show SMILES NC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cn1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C17H16Cl2N4O5S2/c18-12-2-4-16(22-7-12)29(25,26)15-8-23(10-17(15,24)9-21)30(27,28)14-3-1-11(6-20)5-13(14)19/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521183
PNG
(CHEMBL4461475 | US11260049, Ex. 125)
Show SMILES NC[C@@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cn1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C17H16Cl2N4O5S2/c18-12-2-4-16(22-7-12)29(25,26)15-8-23(10-17(15,24)9-21)30(27,28)14-3-1-11(6-20)5-13(14)19/h1-5,7,15,24H,8-10,21H2/t15-,17+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50450513
PNG
(CHEMBL4168219)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(cc1C#N)C(F)(F)F |r|
Show InChI InChI=1S/C20H15F4N3O5S/c21-16-6-15(3-1-12(16)7-25)32-18-9-27(10-19(18,29)11-28)33(30,31)17-4-2-14(20(22,23)24)5-13(17)8-26/h1-6,18,28-29H,9-11H2/t18-,19+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 1...

J Med Chem 61: 9738-9755 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01317
BindingDB Entry DOI: 10.7270/Q2CJ8H2P
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Rattus norvegicus)		BDBM50521183
PNG
(CHEMBL4461475 | US11260049, Ex. 125)
Show SMILES NC[C@@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cn1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C17H16Cl2N4O5S2/c18-12-2-4-16(22-7-12)29(25,26)15-8-23(10-17(15,24)9-21)30(27,28)14-3-1-11(6-20)5-13(14)19/h1-5,7,15,24H,8-10,21H2/t15-,17+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 m...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50220886
PNG
(5-(3-aminopropyl)-7,8-dicyclohexyl-3-methyl-2H-pyr...)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1cc(C3CCCCC3)c(cc21)C1CCCCC1
Show InChI InChI=1S/C26H36N4O/c1-17-24-25(29-28-17)22-15-20(18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)16-23(22)30(26(24)31)14-8-13-27/h15-16,18-19H,2-14,27H2,1H3,(H,28,29)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay

Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM92404
PNG
(CHEMBL250843 | PDK1 inhibitor, 5)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21
Show InChI InChI=1S/C14H15ClN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay

Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50022671
PNG
(CHEMBL3298265)
Show SMILES Cc1cn2cc(CNc3ncnc4ccc(nc34)N3CCC[C@@H]3c3cc(F)ccc3F)nc2s1 |r|
Show InChI InChI=1S/C24H21F2N7S/c1-14-11-32-12-16(30-24(32)34-14)10-27-23-22-19(28-13-29-23)6-7-21(31-22)33-8-2-3-20(33)17-9-15(25)4-5-18(17)26/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H,27,28,29)/t20-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50502640
PNG
(CHEMBL4470585)
Show SMILES CC(C)(O)c1cnc(cn1)N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(cc34)C#N)C2)OC1=O |r|
Show InChI InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4

J Med Chem 62: 9270-9280 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01247
BindingDB Entry DOI: 10.7270/Q2N30173
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521185
PNG
(CHEMBL4439448 | US11260049, Ex. 83)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H15Cl2FN2O6S2/c19-12-2-4-16(14(20)5-12)31(28,29)23-8-17(18(25,9-23)10-24)30(26,27)13-3-1-11(7-22)15(21)6-13/h1-6,17,24-25H,8-10H2/t17-,18+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521195
PNG
(CHEMBL4586959 | US11260049, Ex. 84)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1C#N |r|
Show InChI InChI=1S/C19H16ClN3O6S2/c20-15-3-6-17(14(7-15)9-22)31(28,29)23-10-18(19(25,11-23)12-24)30(26,27)16-4-1-13(8-21)2-5-16/h1-7,18,24-25H,10-12H2/t18-,19+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM12112
PNG
(1-[4-({2-[6-(1H-1,2,3,4-tetrazol-5-yl)-1H-indazol-...)
Show SMILES CC(=O)N1CCN(Cc2ccc3[nH]c(cc3c2)-c2n[nH]c3cc(ccc23)-c2nnn[nH]2)CC1
Show InChI InChI=1S/C23H23N9O/c1-14(33)32-8-6-31(7-9-32)13-15-2-5-19-17(10-15)12-21(24-19)22-18-4-3-16(11-20(18)25-26-22)23-27-29-30-28-23/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,26)(H,27,28,29,30)
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Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...

Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50450500
PNG
(CHEMBL4164465)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H15Cl2FN2O5S/c19-12-2-4-16(14(20)5-12)29(26,27)23-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,24-25H,8-10H2/t17-,18+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 1...

J Med Chem 61: 9738-9755 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01317
BindingDB Entry DOI: 10.7270/Q2CJ8H2P
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50450500
PNG
(CHEMBL4164465)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H15Cl2FN2O5S/c19-12-2-4-16(14(20)5-12)29(26,27)23-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,24-25H,8-10H2/t17-,18+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 1...

J Med Chem 61: 9738-9755 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01317
BindingDB Entry DOI: 10.7270/Q2CJ8H2P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM12126
PNG
(3-(Indol-2-yl)indazole 16 | 3-[5-(piperidin-1-ylme...)
Show SMILES C(N1CCCCC1)c1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(ccc12)-n1ccnn1
Show InChI InChI=1S/C23H23N7/c1-2-9-29(10-3-1)15-16-4-7-20-17(12-16)13-22(25-20)23-19-6-5-18(14-21(19)26-27-23)30-11-8-24-28-30/h4-8,11-14,25H,1-3,9-10,15H2,(H,26,27)
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n/an/a 2.60n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...

Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50446392
PNG
(CHEMBL3109645 | US9181261, 2)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O2/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay

J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50220898
PNG
((R)-5-(3-amino-2-fluoropropyl)-7,8-dicyclohexyl-3-...)
Show SMILES Cc1[nH]nc2c1c(=O)n(C[C@H](F)CN)c1cc(C3CCCCC3)c(cc21)C1CCCCC1
Show InChI InChI=1S/C26H35FN4O/c1-16-24-25(30-29-16)22-12-20(17-8-4-2-5-9-17)21(18-10-6-3-7-11-18)13-23(22)31(26(24)32)15-19(27)14-28/h12-13,17-19H,2-11,14-15,28H2,1H3,(H,29,30)/t19-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay

Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50220884
PNG
((S)-5-(3-amino-2-fluoropropyl)-7,8-dicyclohexyl-3-...)
Show SMILES Cc1[nH]nc2c1c(=O)n(C[C@@H](F)CN)c1cc(C3CCCCC3)c(cc21)C1CCCCC1
Show InChI InChI=1S/C26H35FN4O/c1-16-24-25(30-29-16)22-12-20(17-8-4-2-5-9-17)21(18-10-6-3-7-11-18)13-23(22)31(26(24)32)15-19(27)14-28/h12-13,17-19H,2-11,14-15,28H2,1H3,(H,29,30)/t19-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay

Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50505550
PNG
(CHEMBL4439190 | US11260049, Ex. 2)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-2-4-14(5-3-13)29(25,26)17-9-22(10-18(17,24)11-23)30(27,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4

J Med Chem 62: 9270-9280 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01247
BindingDB Entry DOI: 10.7270/Q2N30173
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50505550
PNG
(CHEMBL4439190 | US11260049, Ex. 2)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-2-4-14(5-3-13)29(25,26)17-9-22(10-18(17,24)11-23)30(27,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521186
PNG
(CHEMBL4547101 | US11260049, Ex. 45)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C19H16ClN3O6S2/c20-16-7-14(9-22)3-6-17(16)31(28,29)23-10-18(19(25,11-23)12-24)30(26,27)15-4-1-13(8-21)2-5-15/h1-7,18,24-25H,10-12H2/t18-,19+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50505551
PNG
(CHEMBL4517101)
Show SMILES NC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H16Cl2FN3O4S/c19-12-2-4-16(14(20)5-12)29(26,27)24-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,25H,8-10,23H2/t17-,18-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ f...

J Med Chem 62: 9270-9280 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01247
BindingDB Entry DOI: 10.7270/Q2N30173
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50505543
PNG
(CHEMBL4454801)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccccc1C#N |r|
Show InChI InChI=1S/C19H16FN3O5S/c20-16-7-15(6-5-13(16)8-21)28-18-10-23(11-19(18,25)12-24)29(26,27)17-4-2-1-3-14(17)9-22/h1-7,18,24-25H,10-12H2/t18-,19+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ f...

J Med Chem 62: 9270-9280 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01247
BindingDB Entry DOI: 10.7270/Q2N30173
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50450503
PNG
(CHEMBL3218118)
Show SMILES OC1(COc2ccc(C#N)c(F)c2)CN(C1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H13Cl2FN2O4S/c18-12-2-4-16(14(19)5-12)27(24,25)22-8-17(23,9-22)10-26-13-3-1-11(7-21)15(20)6-13/h1-6,23H,8-10H2
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV4 (unknown origin)

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127022
BindingDB Entry DOI: 10.7270/Q29G5RC5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Rattus norvegicus)		BDBM50505550
PNG
(CHEMBL4439190 | US11260049, Ex. 2)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-2-4-14(5-3-13)29(25,26)17-9-22(10-18(17,24)11-23)30(27,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 m...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM436099
PNG
(4-(((3S,4R)-1-((2,4-dichlorophenyl)sulfonyl)-4-hyd...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Cc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C19H17Cl2FN2O4S/c20-15-3-4-18(16(21)7-15)29(27,28)24-9-14(19(26,10-24)11-25)5-12-1-2-13(8-23)17(22)6-12/h1-4,6-7,14,25-26H,5,9-11H2/t14-,19+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

US Patent US10590077 (2020)


BindingDB Entry DOI: 10.7270/Q2XK8JJP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539950
PNG
((3R,4S)-4-((4- chloro-3- fluorophenyl) sulfonyl)-1...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM436105
PNG
(4-(((3S,4R)-1- ((2-chloro-4- cyanophenyl) sulfonyl...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Cc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C20H17ClFN3O4S/c21-17-6-14(8-23)2-4-19(17)30(28,29)25-10-16(20(27,11-25)12-26)5-13-1-3-15(9-24)18(22)7-13/h1-4,6-7,16,26-27H,5,10-12H2/t16-,20+/m0/s1
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GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

US Patent US10590077 (2020)


BindingDB Entry DOI: 10.7270/Q2XK8JJP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM436106
PNG
(4-(((3S,4S)-4-(aminomethyl)-1-((5-chloropyridin-2-...)
Show SMILES NC[C@]1(O)CN(C[C@@H]1Cc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C18H18ClFN4O3S/c19-15-3-4-17(23-8-15)28(26,27)24-9-14(18(25,10-22)11-24)5-12-1-2-13(7-21)16(20)6-12/h1-4,6,8,14,25H,5,9-11,22H2/t14-,18-/m0/s1
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GlaxoSmithKline Intellectual Property Development Limited

US Patent


Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

US Patent US10590077 (2020)


BindingDB Entry DOI: 10.7270/Q2XK8JJP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521180
PNG
(CHEMBL4437115 | US11260049, Ex. 1)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cn1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C17H15Cl2N3O6S2/c18-12-2-4-16(21-7-12)29(25,26)15-8-22(9-17(15,24)10-23)30(27,28)14-3-1-11(6-20)5-13(14)19/h1-5,7,15,23-24H,8-10H2/t15-,17+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10...

J Med Chem 61: 11209-11220 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01344
BindingDB Entry DOI: 10.7270/Q2KW5KD5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539936
PNG
(4-(((3R,4S)-4-((4-bromophenyl)sulfonyl)-3-hydroxy-...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539981
PNG
(3-chloro-4-(((3R,4S)-4-((5-chloropyridin-2-yl)sulf...)
Show SMILES C[C@H](O)[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cn1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539910
PNG
(4-(((3R,4S)-4- ((4-chloro- phenyl)sulfonyl)- 3-hyd...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(cc1C(F)F)C#N |r|
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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521180
PNG
(CHEMBL4437115 | US11260049, Ex. 1)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cn1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C17H15Cl2N3O6S2/c18-12-2-4-16(21-7-12)29(25,26)15-8-22(9-17(15,24)10-23)30(27,28)14-3-1-11(6-20)5-13(14)19/h1-5,7,15,23-24H,8-10H2/t15-,17+/m0/s1
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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50505550
PNG
(CHEMBL4439190 | US11260049, Ex. 2)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-2-4-14(5-3-13)29(25,26)17-9-22(10-18(17,24)11-23)30(27,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
PDB

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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539865
PNG
(4-(((3S,4S)-1- ((2-chloro-4- cyanophenyl)sulfonyl)...)
Show SMILES OC[C@@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539874
PNG
(4-(((3S,4R)-1- ((2-chloro-4- fluorophenyl)sulfonyl...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(F)cc1Cl |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539875
PNG
(4-(((3S,4R)-1- ((2-chloro-4- methylphenyl)sulfonyl...)
Show SMILES Cc1ccc(c(Cl)c1)S(=O)(=O)N1C[C@@H]([C@](O)(CO)C1)S(=O)(=O)c1ccc(C#N)c(F)c1 |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539876
PNG
(2-chloro-4-(difluoro- methyl)benzene-1- sulfonyl c...)
Show SMILES FC(F)c1ccc(c(Cl)c1)S(Cl)(=O)=O
PDB

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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539872
PNG
(4-(((3S,4R)-1- ((2-chloro-4- cyanophenyl)sulfonyl)...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539878
PNG
(4-chloro-2- methoxybenzene- 1-sulfonyl chloride | ...)
Show SMILES COc1cc(Cl)ccc1S(Cl)(=O)=O
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539879
PNG
(5-chloro-2- (((3R,4S)-4-((4- chlorophenyl)sulfonyl...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1C#N |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539916
PNG
(3-chloro-4- (((3R,4S)-3- hydroxy-3- (hydroxymethyl...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539917
PNG
(3- (difluoromethyl)- 4-(((3R,4S)-3- hydroxy-3- (hy...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccc(cc1C(F)F)C#N |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539921
PNG
(4-(((3S,4R)-1- ((2-bromo-4- chlorophenyl)sulfonyl)...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1Br |r|
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Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM539969
PNG
(3-chloro-4- (((3R,4S)-4-((4- chloro-3- fluoropheny...)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)c(F)c1)S(=O)(=O)c1ccc(cc1Cl)C#N |r|
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TBA

Assay Description
TRPV4 channel activation results in an influx of divalent and monovalent cations including calcium. The resulting changes in intracellular calcium we...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2B85C9Z
More data for this
Ligand-Target Pair
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