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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'shenje' and Initial = 'r'   
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))
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))
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))
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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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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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))
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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n/an/a 8n/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))
BDBM50505544
PNG
(CHEMBL4550510)
Show SMILES NC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1
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n/an/a 12n/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))
BDBM50426531
PNG
(CHEMBL2323935)
Show SMILES CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(CC1)c1ccc(cc1)C(C)(C)C#N
Show InChI InChI=1S/C28H34Cl2N6O/c1-17(2)32-27-33-25-22(15-21(29)24(30)23(25)26(37)34(5)6)36(27)20-11-13-35(14-12-20)19-9-7-18(8-10-19)28(3,4)16-31/h7-10,15,17,20H,11-14H2,1-6H3,(H,32,33)
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n/an/a 32n/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))
BDBM50450509
PNG
(CHEMBL4173887)
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 33n/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))
BDBM50505548
PNG
(CHEMBL4437649)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C17H15ClFN3O5S/c18-12-2-4-16(21-7-12)28(25,26)22-8-15(17(24,9-22)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,23-24H,8-10H2/t15-,17+/m0/s1
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n/an/a 34n/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))
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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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 channel transfected in HEK cells assessed as inhibition of GSK634775-evoked Ca2+ influx by FLIPR method


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))
BDBM50505545
PNG
(CHEMBL4468250)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C18H16ClFN2O5S/c19-13-2-5-15(6-3-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)16(20)7-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
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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))
BDBM50505547
PNG
(CHEMBL4453088)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C19H16F4N2O5S/c20-16-7-14(4-1-12(16)8-24)30-17-9-25(10-18(17,27)11-26)31(28,29)15-5-2-13(3-6-15)19(21,22)23/h1-7,17,26-27H,9-11H2/t17-,18+/m0/s1
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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))
BDBM50505552
PNG
(CHEMBL4459916)
Show SMILES OC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C18H15F4N3O5S/c19-14-5-12(2-1-11(14)6-23)30-16-8-25(9-17(16,27)10-26)31(28,29)13-3-4-15(24-7-13)18(20,21)22/h1-5,7,16,26-27H,8-10H2/t16-,17+/m0/s1
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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))
BDBM50505553
PNG
(CHEMBL4440858)
Show SMILES OC[C@@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C17H15ClFN3O5S/c18-12-2-4-16(21-7-12)28(25,26)22-8-15(17(24,9-22)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,23-24H,8-10H2/t15-,17-/m0/s1
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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
Cytochrome P450 3A4


(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 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


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
Potassium voltage-gated channel subfamily H member 2


(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 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology


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))
BDBM50505549
PNG
(CHEMBL4466785)
Show SMILES OC[C@]1(O)CN(C[C@@H]1S(=O)(=O)c1ccc(cc1)C#N)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C17H16ClN3O6S2/c18-13-3-6-16(20-8-13)29(26,27)21-9-15(17(23,10-21)11-22)28(24,25)14-4-1-12(7-19)2-5-14/h1-6,8,15,22-23H,9-11H2/t15-,17+/m0/s1
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n/an/a 3.80E+3n/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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50505544
PNG
(CHEMBL4550510)
Show SMILES NC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50505544
PNG
(CHEMBL4550510)
Show SMILES NC[C@]1(O)CN(C[C@@H]1Oc1ccc(C#N)c(F)c1)S(=O)(=O)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1
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KEGG

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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology


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