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Compile Data Set for Download or QSAR

Found 958 hits with Last Name = 'blinn' and Initial = 'jr'   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 20n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466893
PNG
(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
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 50n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466892
PNG
(CHEMBL4283871)
Show SMILES O=C(Nc1ccc2[nH]cc(C3CCN(CC3)C(=O)C3CCCC3)c2c1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H28N4O2/c28-16-18-4-3-7-21(14-18)26(32)30-22-8-9-25-23(15-22)24(17-29-25)19-10-12-31(13-11-19)27(33)20-5-1-2-6-20/h3-4,7-9,14-15,17,19-20,29H,1-2,5-6,10-13H2,(H,30,32)
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 1.20E+3n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466913
PNG
(CHEMBL4289304)
Show SMILES CCn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-2-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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 1.90E+4n/an/an/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Displacement of [3H]-25-hydroxycholesterol from human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cell...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324200
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES COc1cc(ccc1C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1)C(O)=O |r,t:9|
Show InChI InChI=1S/C23H22ClN3O3/c1-30-22-10-15(23(28)29)7-9-18(22)20-12-21(14-4-2-3-5-14)27(26-20)17-8-6-16(13-25)19(24)11-17/h6-11,14,21H,2-5,12H2,1H3,(H,28,29)/t21-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay

J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM254948
PNG
(US9505765, 38)
Show SMILES CC(C)COc1ncnc2[nH]cc(\C=C\C(N)=O)c12
Show InChI InChI=1S/C13H16N4O2/c1-8(2)6-19-13-11-9(3-4-10(14)18)5-15-12(11)16-7-17-13/h3-5,7-8H,6H2,1-2H3,(H2,14,18)(H,15,16,17)/b4-3+
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n/an/a 3.10n/an/an/an/an/an/a



CONFLUENCE LIFE SCIENCES INC.

US Patent


Assay Description
TAK1-TAB1 Binding Inhibitory Potency: The ability of candidate compounds to interact with TAK1-TAB1 is quantitated by a competitive binding assay usi...

US Patent US9505765 (2016)


BindingDB Entry DOI: 10.7270/Q2T43S1J
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466890
PNG
(CHEMBL4290728)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)ccc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12
Show InChI InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
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n/an/a 3.30n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50318295
PNG
(CHEMBL1097751 | tert-Butyl (4R)-4-(2-Chloro-4-fluo...)
Show SMILES CC1=NC(C)=C([C@@H](C1C#N)c1ccc(F)cc1Cl)C(=O)OC(C)(C)C |r,c:4,t:1|
Show InChI InChI=1S/C19H20ClFN2O2/c1-10-14(9-22)17(13-7-6-12(21)8-15(13)20)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,14,17H,1-5H3/t14?,17-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor act...

J Med Chem 53: 4300-4 (2010)


Article DOI: 10.1021/jm1002827
BindingDB Entry DOI: 10.7270/Q22R3RV8
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324215
PNG
((+/-)-(3SR,3aRS)-2-(4-Cyano-3-methylphenyl)-3-cycl...)
Show SMILES Cc1cc(ccc1C#N)N1N=C2[C@H](CCc3cc(ccc23)C(O)=O)[C@@H]1C1CCCC1 |r,c:11|
Show InChI InChI=1S/C25H25N3O2/c1-15-12-20(9-6-19(15)14-26)28-24(16-4-2-3-5-16)22-11-7-17-13-18(25(29)30)8-10-21(17)23(22)27-28/h6,8-10,12-13,16,22,24H,2-5,7,11H2,1H3,(H,29,30)/t22-,24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay

J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM189877
PNG
(US10227346, Example 5 | US10426135, Example 5 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
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n/an/a 4.10n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM254963
PNG
(US9505765, 187)
Show SMILES CCC(C)Oc1ncnc2[nH]cc(\C=C\C(N)=O)c12
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n/an/a 4.30n/an/an/an/an/an/a



CONFLUENCE LIFE SCIENCES INC.

US Patent


Assay Description
TAK1-TAB1 Binding Inhibitory Potency: The ability of candidate compounds to interact with TAK1-TAB1 is quantitated by a competitive binding assay usi...

US Patent US9505765 (2016)


BindingDB Entry DOI: 10.7270/Q2T43S1J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM254964
PNG
(US9505765, 188)
Show SMILES CC(C)Oc1ncnc2[nH]cc(\C=C\C(N)=O)c12
Show InChI InChI=1S/C12H14N4O2/c1-7(2)18-12-10-8(3-4-9(13)17)5-14-11(10)15-6-16-12/h3-7H,1-2H3,(H2,13,17)(H,14,15,16)/b4-3+
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n/an/a 4.40n/an/an/an/an/an/a



CONFLUENCE LIFE SCIENCES INC.

US Patent


Assay Description
TAK1-TAB1 Binding Inhibitory Potency: The ability of candidate compounds to interact with TAK1-TAB1 is quantitated by a competitive binding assay usi...

US Patent US9505765 (2016)


BindingDB Entry DOI: 10.7270/Q2T43S1J
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466912
PNG
(CHEMBL4283051)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)cnc12
Show InChI InChI=1S/C26H28N6O2/c1-31-16-22(18-7-10-32(11-8-18)26(34)19-4-2-3-5-19)21-13-20(15-29-24(21)31)30-25(33)23-12-17(14-27)6-9-28-23/h6,9,12-13,15-16,18-19H,2-5,7-8,10-11H2,1H3,(H,30,33)
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n/an/a 4.80n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466897
PNG
(CHEMBL4287715)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-23(19-9-12-32(13-10-19)27(34)20-4-2-3-5-20)22-15-21(6-7-25(22)31)30-26(33)24-14-18(16-28)8-11-29-24/h6-8,11,14-15,17,19-20H,2-5,9-10,12-13H2,1H3,(H,30,33)
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n/an/a 5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466891
PNG
(CHEMBL4281109)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCCC2)c2cc(NC(=O)c3cc(ccn3)C#N)ccc12
Show InChI InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
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n/an/a 5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466890
PNG
(CHEMBL4290728)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)ccc2n(C)cc(C3CCN(CC3)C(=O)C3CCCC3)c12
Show InChI InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
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n/an/a 5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM254968
PNG
(US9505765, 192)
Show SMILES CC(C)(C)COc1ncnc2[nH]cc(\C=C\C(N)=O)c12
Show InChI InChI=1S/C14H18N4O2/c1-14(2,3)7-20-13-11-9(4-5-10(15)19)6-16-12(11)17-8-18-13/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,17,18)/b5-4+
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n/an/a 5.20n/an/an/an/an/an/a



CONFLUENCE LIFE SCIENCES INC.

US Patent


Assay Description
TAK1-TAB1 Binding Inhibitory Potency: The ability of candidate compounds to interact with TAK1-TAB1 is quantitated by a competitive binding assay usi...

US Patent US9505765 (2016)


BindingDB Entry DOI: 10.7270/Q2T43S1J
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466893
PNG
(CHEMBL4291727)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)ccc12
Show InChI InChI=1S/C28H30N4O2/c1-31-18-25(20-11-13-32(14-12-20)28(34)21-6-2-3-7-21)24-16-23(9-10-26(24)31)30-27(33)22-8-4-5-19(15-22)17-29/h4-5,8-10,15-16,18,20-21H,2-3,6-7,11-14H2,1H3,(H,30,33)
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n/an/a 5.5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324201
PNG
(4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4...)
Show SMILES CCOc1cc(ccc1C(O)=O)C1=NN([C@H](C1)C1CCCC1)c1ccc(C#N)c(Cl)c1 |r,t:13|
Show InChI InChI=1S/C24H24ClN3O3/c1-2-31-23-11-16(8-10-19(23)24(29)30)21-13-22(15-5-3-4-6-15)28(27-21)18-9-7-17(14-26)20(25)12-18/h7-12,15,22H,2-6,13H2,1H3,(H,29,30)/t22-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay

J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324216
PNG
((+/-)-(3SR,3aRS)-2-(4-Cyano-3-methoxyphenyl)-3-cyc...)
Show SMILES COc1cc(ccc1C#N)N1N=C2[C@H](CCc3cc(ccc23)C(O)=O)[C@@H]1C1CCCC1 |r,c:12|
Show InChI InChI=1S/C25H25N3O3/c1-31-22-13-19(9-6-18(22)14-26)28-24(15-4-2-3-5-15)21-11-7-16-12-17(25(29)30)8-10-20(16)23(21)27-28/h6,8-10,12-13,15,21,24H,2-5,7,11H2,1H3,(H,29,30)/t21-,24-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay

J Med Chem 53: 5979-6002 (2010)


Article DOI: 10.1021/jm100505n
BindingDB Entry DOI: 10.7270/Q2T43V2T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM254962
PNG
(US9505765, 186)
Show SMILES CC(C)COc1ncnc2[nH]cc(C#CC(N)=O)c12
Show InChI InChI=1S/C13H14N4O2/c1-8(2)6-19-13-11-9(3-4-10(14)18)5-15-12(11)16-7-17-13/h5,7-8H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
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n/an/a 7n/an/an/an/an/an/a



CONFLUENCE LIFE SCIENCES INC.

US Patent


Assay Description
TAK1-TAB1 Binding Inhibitory Potency: The ability of candidate compounds to interact with TAK1-TAB1 is quantitated by a competitive binding assay usi...

US Patent US9505765 (2016)


BindingDB Entry DOI: 10.7270/Q2T43S1J
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466914
PNG
(CHEMBL4283312)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3ccc(Cl)c(c3)C#N)c(C)c12
Show InChI InChI=1S/C26H28ClN5O2/c1-15(2)26(34)32-9-7-17(8-10-32)20-14-31(4)24-23(20)16(3)22(13-29-24)30-25(33)18-5-6-21(27)19(11-18)12-28/h5-6,11,13-15,17H,7-10H2,1-4H3,(H,30,33)
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n/an/a 7.60n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466915
PNG
(CHEMBL4282848)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)C2CCCC2)c2cc(NC(=O)c3cccc(c3)C#N)cnc12
Show InChI InChI=1S/C27H29N5O2/c1-31-17-24(19-9-11-32(12-10-19)27(34)20-6-2-3-7-20)23-14-22(16-29-25(23)31)30-26(33)21-8-4-5-18(13-21)15-28/h4-5,8,13-14,16-17,19-20H,2-3,6-7,9-12H2,1H3,(H,30,33)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50324117
PNG
(CHEMBL1215552 | Methyl 2-((1H-Imidazol-1-yl)methyl...)
Show SMILES COC(=O)C1=C(Cn2ccnc2)N=C(C)C(C#N)C1c1ccc(F)cc1Cl |c:4,t:13|
Show InChI InChI=1S/C19H16ClFN4O2/c1-11-14(8-22)17(13-4-3-12(21)7-15(13)20)18(19(26)27-2)16(24-11)9-25-6-5-23-10-25/h3-7,10,14,17H,9H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay

J Med Chem 53: 5970-8 (2010)


Article DOI: 10.1021/jm100506y
BindingDB Entry DOI: 10.7270/Q2XW4KST
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM189877
PNG
(US10227346, Example 5 | US10426135, Example 5 | US...)
Show SMILES CC(C)C(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F
Show InChI InChI=1S/C26H26F3N5O2/c1-15(2)25(36)34-9-7-17(8-10-34)19-14-33(3)23-21(19)22(26(27,28)29)20(13-31-23)32-24(35)18-6-4-5-16(11-18)12-30/h4-6,11,13-15,17H,7-10H2,1-3H3,(H,32,35)
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n/an/a 9.5n/an/an/an/an/an/a



Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493009
PNG
(US10981906, Example 69 | ethyl 4-(((1R,3R)-3-(2- c...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@H](C1)OC(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [781-1124]


(Homo sapiens (Human))		BDBM493009
PNG
(US10981906, Example 69 | ethyl 4-(((1R,3R)-3-(2- c...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@@H]1CC[C@H](C1)OC(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [781-1124]


(Homo sapiens (Human))		BDBM493010
PNG
(US10981906, Example 70 | ethyl 4-(((1S,3S)-3-(2- c...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1N(C)[C@H]1CC[C@@H](C1)OC(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493020
PNG
(US10981906, Example 119 | tert-butyl 4-(((3R,4R)-1...)
Show SMILES C[C@@H]1CCN(C[C@@H]1Nc1c(cnc2[nH]ccc12)C(=O)OC(C)(C)C)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [781-1124]


(Homo sapiens (Human))		BDBM493020
PNG
(US10981906, Example 119 | tert-butyl 4-(((3R,4R)-1...)
Show SMILES C[C@@H]1CCN(C[C@@H]1Nc1c(cnc2[nH]ccc12)C(=O)OC(C)(C)C)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493021
PNG
(4-(((3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-...)
Show SMILES C[C@@H]1CCN(C[C@@H]1Nc1c(cnc2[nH]ccc12)C(O)=O)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [781-1124]


(Homo sapiens (Human))		BDBM493021
PNG
(4-(((3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-...)
Show SMILES C[C@@H]1CCN(C[C@@H]1Nc1c(cnc2[nH]ccc12)C(O)=O)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493022
PNG
((R)-4-((1-(2-cyanoacetyl)piperidin-3-yl)amino)-1H-...)
Show SMILES OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C1)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [781-1124]


(Homo sapiens (Human))		BDBM493022
PNG
((R)-4-((1-(2-cyanoacetyl)piperidin-3-yl)amino)-1H-...)
Show SMILES OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C1)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493043
PNG
(US10981906, Example 143 | ethyl (S)-4-((1-(2-cyano...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(C1)C(=O)CC#N |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493047
PNG
(4-(((1S,3R)-3-(2-cyanoethyl)cyclohexyl)amino)-1H- ...)
Show SMILES OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1 |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [781-1124]


(Homo sapiens (Human))		BDBM493047
PNG
(4-(((1S,3R)-3-(2-cyanoethyl)cyclohexyl)amino)-1H- ...)
Show SMILES OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@H](CCC#N)C1 |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493049
PNG
(US10981906, Example 149 | cis-2-methoxyethyl 4-((3...)
Show SMILES COCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCC[C@@H](CCC#N)C1 |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493053
PNG
(US10981906, Example 153 | US10981906, Example 154 ...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CCC#N)C1
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM493053
PNG
(US10981906, Example 153 | US10981906, Example 154 ...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CCC#N)C1
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10981906 (2021)


BindingDB Entry DOI: 10.7270/Q2H70JXD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM189922
PNG
(US10227346, Example 109 | US10426135, Example 109 ...)
Show SMILES CC(C)CC(=O)N1CCC(CC1)c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(C)c12
Show InChI InChI=1S/C27H31N5O2/c1-17(2)12-24(33)32-10-8-20(9-11-32)22-16-31(4)26-25(22)18(3)23(15-29-26)30-27(34)21-7-5-6-19(13-21)14-28/h5-7,13,15-17,20H,8-12H2,1-4H3,(H,30,34)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50466908
PNG
(CHEMBL4283530)
Show SMILES Cc1c(NC(=O)c2cccc(c2)C#N)cnc2n(C)cc(C3CCN(CC3)C(=O)C3CCCCC3)c12
Show InChI InChI=1S/C29H33N5O2/c1-19-25(32-28(35)23-10-6-7-20(15-23)16-30)17-31-27-26(19)24(18-33(27)2)21-11-13-34(14-12-21)29(36)22-8-4-3-5-9-22/h6-7,10,15,17-18,21-22H,3-5,8-9,11-14H2,1-2H3,(H,32,35)
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Karo Bio AB (now Karo Pharma AB)

Curated by ChEMBL


Assay Description
Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibi...

J Med Chem 61: 10415-10439 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00392
BindingDB Entry DOI: 10.7270/Q27P922T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM466934
PNG
(US10800775, Example 1 | ethyl 4-(1-(2-cyano-1-cycl...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(c1)C(CC#N)C1CCCC1
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10800775 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9NBW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM466935
PNG
(US10800775, Example 9 | ethyl 4-(1-(3-(cyanomethyl...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(c1)C1(CC#N)CN(C1)S(=O)(=O)CC
Show InChI InChI=1S/C20H22N6O4S/c1-3-30-19(27)16-10-23-18-15(5-8-22-18)17(16)14-9-24-26(11-14)20(6-7-21)12-25(13-20)31(28,29)4-2/h5,8-11H,3-4,6,12-13H2,1-2H3,(H,22,23)
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10800775 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9NBW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM466936
PNG
(US10800775, Example 16 | ethyl 4-(1-(2-cyano-1-cyc...)
Show SMILES CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(c1)[C@H](CC#N)C1CCCC1 |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10800775 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9NBW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM466938
PNG
(US10800775, Example 18 | isopropyl 4-(1-(2-cyano-1...)
Show SMILES CC(C)OC(=O)c1cnc2[nH]ccc2c1-c1cnn(c1)[C@H](CC#N)C1CCCC1 |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10800775 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9NBW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM466940
PNG
(US10800775, Example 20 | propyl (R)-4-(1-(2-cyano-...)
Show SMILES CCCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(c1)[C@H](CC#N)C1CCCC1 |r|
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ACLARIS THERAPEUTICS, INC.

US Patent


Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

US Patent US10800775 (2020)


BindingDB Entry DOI: 10.7270/Q2NV9NBW
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50318296
PNG
((R)-Ethyl 5-Cyano-6-methyl-2-propyl-4-quinolin-4-y...)
Show SMILES CCCC1=C([C@@H](C(C#N)C(C)=N1)c1ccnc2ccccc12)C(=O)OCC |r,c:10,t:3|
Show InChI InChI=1S/C22H23N3O2/c1-4-8-19-21(22(26)27-5-2)20(17(13-23)14(3)25-19)16-11-12-24-18-10-7-6-9-15(16)18/h6-7,9-12,17,20H,4-5,8H2,1-3H3/t17?,20-/m1/s1
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Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor act...

J Med Chem 53: 4300-4 (2010)


Article DOI: 10.1021/jm1002827
BindingDB Entry DOI: 10.7270/Q22R3RV8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM567150
PNG
((R)-4-((1-(2-cyanoacetyl)piperidin-3- yl)amino)-1H...)
Show SMILES O=C(CC#N)N1CCC[C@H](C1)Nc1c(cnc2[nH]ccc12)C#N |r|
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TBA

Assay Description
The activity of JAK3 (a.a. 781-1124, ThermoFisher) was quantified by measuring the phosphorylation of SRCtide (FAM-GEEPLYWSFPAKKK-NH2). Kinase reacti...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2GH9N63
More data for this
Ligand-Target Pair
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