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Compile Data Set for Download or QSAR

Found 277 hits with Last Name = 'vaidya' and Initial = 'k'   
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
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
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


(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
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
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))		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


(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))		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))		BDBM50521184
PNG
(CHEMBL4476783)
Show SMILES CC(C)(C)c1cc(no1)N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(cc34)C#N)C2)OC1=O |r|
Show InChI InChI=1S/C25H29N5O3/c1-23(2,3)20-11-21(28-33-20)30-15-25(32-22(30)31)9-5-8-24(4,13-25)14-29-16-27-18-7-6-17(12-26)10-19(18)29/h6-7,10-11,16H,5,8-9,13-15H2,1-4H3/t24-,25-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV4 (unknown origin)

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))		BDBM50505546
PNG
(CHEMBL4533534 | US11260049, Ex. 82)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-3-6-16(15(20)7-13)30(27,28)22-9-17(18(24,10-22)11-23)29(25,26)14-4-1-12(8-21)2-5-14/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 HEK cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 min...

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))		BDBM50521187
PNG
(CHEMBL4441860)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(nc1C(F)(F)F)C#N |r|
Show InChI InChI=1S/C18H15ClF3N3O6S2/c19-11-1-4-13(5-2-11)32(28,29)15-8-25(9-17(15,27)10-26)33(30,31)14-6-3-12(7-23)24-16(14)18(20,21)22/h1-6,15,26-27H,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))		BDBM50521188
PNG
(CHEMBL4467225)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=N)(=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(22,26)17-9-23(10-18(17,25)11-24)30(27,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,22,24-25H,9-11H2/t17-,18+,29?/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))		BDBM50521193
PNG
(CHEMBL4468326)
Show SMILES O[C@H]1CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C17H14Cl2N2O5S2/c18-12-3-6-16(14(19)7-12)28(25,26)21-9-15(22)17(10-21)27(23,24)13-4-1-11(8-20)2-5-13/h1-7,15,17,22H,9-10H2/t15-,17-/m0/s1
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TBA

Curated by ChEMBL


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

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))		BDBM50521181
PNG
(CHEMBL4465119)
Show SMILES O[C@H]1CN(C[C@@H]1Oc1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C17H14Cl2N2O4S/c18-12-3-6-17(14(19)7-12)26(23,24)21-9-15(22)16(10-21)25-13-4-1-11(8-20)2-5-13/h1-7,15-16,22H,9-10H2/t15-,16-/m0/s1
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TBA

Curated by ChEMBL


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

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))		BDBM50521189
PNG
(CHEMBL4473984)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=N)(=O)c1ccc(cc1Cl)C#N |r|
Show InChI InChI=1S/C18H17Cl2N3O5S2/c19-13-2-4-14(5-3-13)29(26,27)17-9-23(10-18(17,25)11-24)30(22,28)16-6-1-12(8-21)7-15(16)20/h1-7,17,22,24-25H,9-11H2/t17-,18+,30?/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))		BDBM50232797
PNG
(CHEMBL4073922)
Show SMILES FC(F)(F)c1cccc(c1)-c1nc2cc(Br)ccc2c(C(=O)NC2(CC2)c2ccccc2)c1CN1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C37H38BrF3N4O/c38-28-12-13-30-32(23-28)42-34(25-8-7-11-27(22-25)37(39,40)41)31(24-44-20-14-29(15-21-44)45-18-5-2-6-19-45)33(30)35(46)43-36(16-17-36)26-9-3-1-4-10-26/h1,3-4,7-13,22-23,29H,2,5-6,14-21,24H2,(H,43,46)
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition of GSK634775-induced Ca2+ influx by FLIPR assay

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))		BDBM50521191
PNG
(CHEMBL4534649)
Show SMILES OC[C@@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-3-6-16(15(20)7-13)30(27,28)22-9-17(18(24,10-22)11-23)29(25,26)14-4-1-12(8-21)2-5-14/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 HEK cells assessed as inhibition of GSK634775-induced calcium immobilization pre-incubated for 10 min...

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
Cytochrome P450 3A4


(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
Reversible inhibition of CYP3A4 (unknown origin) in presence of NADPH by vivid red substrate-based assay

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
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50311424
PNG
(7-((3',4'-difluorobiphenyl-4-ylsulfonyl)methyl)-2,...)
Show SMILES Fc1ccc(cc1F)-c1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C23H21F2NO2S/c24-22-8-5-19(14-23(22)25)17-3-6-21(7-4-17)29(27,28)15-16-1-2-18-9-11-26-12-10-20(18)13-16/h1-8,13-14,26H,9-12,15H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8767
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 3 | 4-({9-[(...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
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n/an/a 110n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8786
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 30 | 2-({9-...)
Show SMILES Cc1ccc(C(=O)N2CCc3c(C2)n(Cc2ccc(O)cc2)c2ccccc32)c(O)c1
Show InChI InChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521194
PNG
(CHEMBL4444971)
Show SMILES OC[C@@]1(O)CN(C[C@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C18H16Cl2N2O6S2/c19-13-3-6-16(15(20)7-13)30(27,28)22-9-17(18(24,10-22)11-23)29(25,26)14-4-1-12(8-21)2-5-14/h1-7,17,23-24H,9-11H2/t17-,18+/m1/s1
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TBA

Curated by ChEMBL


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

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
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8789
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 33 | 2-chlo...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C25H21ClN2O3/c26-21-13-17(7-10-24(21)30)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8787
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 31 | 5-chlo...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2O)cc1
Show InChI InChI=1S/C25H21ClN2O3/c26-17-7-10-21(24(30)13-17)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8778
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 22 | 4-({2-...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C25H21ClN2O2/c26-19-9-7-18(8-10-19)25(30)27-14-13-22-21-3-1-2-4-23(21)28(24(22)16-27)15-17-5-11-20(29)12-6-17/h1-12,29H,13-16H2
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8788
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 32 | 4-({9-...)
Show SMILES Cc1cc(ccc1O)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C26H24N2O3/c1-17-14-19(8-11-25(17)30)26(31)27-13-12-22-21-4-2-3-5-23(21)28(24(22)16-27)15-18-6-9-20(29)10-7-18/h2-11,14,29-30H,12-13,15-16H2,1H3
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50311414
PNG
(CHEMBL1078492 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50311425
PNG
(7-((4'-fluorobiphenyl-4-ylsulfonyl)methyl)-2,3,4,5...)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C23H22FNO2S/c24-22-7-3-18(4-8-22)19-5-9-23(10-6-19)28(26,27)16-17-1-2-20-11-13-25-14-12-21(20)15-17/h1-10,15,25H,11-14,16H2
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50311413
PNG
(CHEMBL1078595 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H28N6O3S/c30-33(31,22-3-4-23(24-16-22)29-11-13-32-14-12-29)27-20-2-1-18-6-9-28(10-7-19(18)15-20)17-21-5-8-25-26-21/h1-5,8,15-16,27H,6-7,9-14,17H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8776
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 20 | 4-({2-...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C26H24N2O2/c1-18-6-10-20(11-7-18)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-19-8-12-21(29)13-9-19/h2-13,29H,14-17H2,1H3
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n/an/a 240n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8744
PNG
(1-[(4-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES Cc1ccc(Cn2cnc(c2)-c2ccsc2)cc1
Show InChI InChI=1S/C15H14N2S/c1-12-2-4-13(5-3-12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8769
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 13 | 4-({9-[...)
Show SMILES Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(F)cc1)c1ccccc21
Show InChI InChI=1S/C25H21FN2O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16H2
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50311419
PNG
(CHEMBL1078464 | N-(4-fluorophenyl)-5-((2,3,4,5-tet...)
Show SMILES Fc1ccc(Nc2ccc(cn2)S(=O)(=O)Cc2ccc3CCNCCc3c2)cc1
Show InChI InChI=1S/C22H22FN3O2S/c23-19-3-5-20(6-4-19)26-22-8-7-21(14-25-22)29(27,28)15-16-1-2-17-9-11-24-12-10-18(17)13-16/h1-8,13-14,24H,9-12,15H2,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(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
Reversible inhibition of CYP3A4 (unknown origin) in presence of NADPH by vivid red substrate-based assay

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
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8770
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 14 | 4-({9-[...)
Show SMILES CS(=O)(=O)c1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C26H24N2O4S/c1-33(31,32)21-12-6-18(7-13-21)16-28-24-5-3-2-4-22(24)23-14-15-27(17-25(23)28)26(30)19-8-10-20(29)11-9-19/h2-13,29H,14-17H2,1H3
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8739
PNG
(4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-...)
Show SMILES COc1ccc(cc1)-c1cn(Cc2ccc(C)cc2)cn1
Show InChI InChI=1S/C18H18N2O/c1-14-3-5-15(6-4-14)11-20-12-18(19-13-20)16-7-9-17(21-2)10-8-16/h3-10,12-13H,11H2,1-2H3
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n/an/a 360n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8785
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 29 | 4-({2-...)
Show SMILES COc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C26H24N2O3/c1-31-21-12-8-19(9-13-21)26(30)27-15-14-23-22-4-2-3-5-24(22)28(25(23)17-27)16-18-6-10-20(29)11-7-18/h2-13,29H,14-17H2,1H3
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n/an/a 370n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50311414
PNG
(CHEMBL1078492 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES O=S(=O)(Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26)
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n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8766
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 11 | 4-({9-[...)
Show SMILES Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1cccc(O)c1)c1ccccc21
Show InChI InChI=1S/C25H22N2O3/c28-19-10-8-18(9-11-19)25(30)26-13-12-22-21-6-1-2-7-23(21)27(24(22)16-26)15-17-4-3-5-20(29)14-17/h1-11,14,28-29H,12-13,15-16H2
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n/an/a 420n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 430n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 430n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8775
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 19 | 4-({2-...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O2/c28-20-12-10-18(11-13-20)16-27-23-9-5-4-8-21(23)22-14-15-26(17-24(22)27)25(29)19-6-2-1-3-7-19/h1-13,28H,14-17H2
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n/an/a 490n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50311415
PNG
(CHEMBL1078490 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CC1(C)CCc2cc(ccc2O1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C25H30N4O3S/c1-25(2)11-7-20-16-23(5-6-24(20)32-25)33(30,31)28-21-4-3-18-9-13-29(14-10-19(18)15-21)17-22-8-12-26-27-22/h3-6,8,12,15-16,28H,7,9-11,13-14,17H2,1-2H3,(H,26,27)
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8777
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 21 | 4-({2-...)
Show SMILES CCCCc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21
Show InChI InChI=1S/C29H30N2O2/c1-2-3-6-21-9-13-23(14-10-21)29(33)30-18-17-26-25-7-4-5-8-27(25)31(28(26)20-30)19-22-11-15-24(32)16-12-22/h4-5,7-16,32H,2-3,6,17-20H2,1H3
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n/an/a 510n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50311423
PNG
(7-((6-(4-fluorophenyl)pyridin-3-ylsulfonyl)methyl)...)
Show SMILES Fc1ccc(cc1)-c1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C22H21FN2O2S/c23-20-5-3-18(4-6-20)22-8-7-21(14-25-22)28(26,27)15-16-1-2-17-9-11-24-12-10-19(17)13-16/h1-8,13-14,24H,9-12,15H2
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50311412
PNG
(CHEMBL1080046 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C24H30N4O2S/c1-2-3-4-19-5-9-24(10-6-19)31(29,30)27-22-8-7-20-12-15-28(16-13-21(20)17-22)18-23-11-14-25-26-23/h5-11,14,17,27H,2-4,12-13,15-16,18H2,1H3,(H,25,26)
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9

Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4


(Homo sapiens (Human))		BDBM50521196
PNG
(CHEMBL4453093)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(nc1)C#N |r|
Show InChI InChI=1S/C17H16ClN3O6S2/c18-12-1-4-14(5-2-12)28(24,25)16-9-21(10-17(16,23)11-22)29(26,27)15-6-3-13(7-19)20-8-15/h1-6,8,16,22-23H,9-11H2/t16-,17+/m0/s1
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n/an/a 631n/an/an/an/an/an/a



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
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50241425
PNG
(2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrol...)
Show SMILES CN(CC(=O)N1CCCCC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H27Cl2N3O/c1-22(15-7-8-17(20)18(21)12-15)14-19(25)24-11-3-2-6-16(24)13-23-9-4-5-10-23/h7-8,12,16H,2-6,9-11,13-14H2,1H3
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant urotensin 2 receptor-mediated calcium mobilization expressed in HEK293 cells by FLIPR assay

Bioorg Med Chem Lett 18: 2860-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.078
BindingDB Entry DOI: 10.7270/Q29S1RXX
More data for this
Ligand-Target Pair
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