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Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'azevedo' 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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329724
PNG
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12
Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442673
PNG
(CHEMBL2442291)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cnn2ccc(NCCN)nc12
Show InChI InChI=1S/C17H17N7O/c1-11-22-23-17(25-11)13-4-2-3-12(9-13)14-10-20-24-8-5-15(19-7-6-18)21-16(14)24/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442690
PNG
(CHEMBL2442296)
Show SMILES NCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C18H17N5/c19-8-9-20-17-7-10-23-18(22-17)16(12-21-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,10-12H,8-9,19H2,(H,20,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442685
PNG
(CHEMBL2442301)
Show SMILES CCN1CCCC1CNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C23H25N5/c1-2-27-12-5-8-20(27)15-24-22-11-13-28-23(26-22)21(16-25-28)19-10-9-17-6-3-4-7-18(17)14-19/h3-4,6-7,9-11,13-14,16,20H,2,5,8,12,15H2,1H3,(H,24,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))		BDBM50442673
PNG
(CHEMBL2442291)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cnn2ccc(NCCN)nc12
Show InChI InChI=1S/C17H17N7O/c1-11-22-23-17(25-11)13-4-2-3-12(9-13)14-10-20-24-8-5-15(19-7-6-18)21-16(14)24/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim3 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442679
PNG
(CHEMBL2442302)
Show SMILES NCCNc1ccn2ncc(-c3ccc4sccc4c3)c2n1
Show InChI InChI=1S/C16H15N5S/c17-5-6-18-15-3-7-21-16(20-15)13(10-19-21)11-1-2-14-12(9-11)4-8-22-14/h1-4,7-10H,5-6,17H2,(H,18,20)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50106301
PNG
(CHEMBL3598140)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329726
PNG
((3S,4R)-1-(1-(2- chloro-6- (trifluoromethyl)benzoy...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442692
PNG
(CHEMBL2442317)
Show SMILES N[C@@H]1CCCC[C@H]1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 |r|
Show InChI InChI=1S/C22H23N5/c23-19-7-3-4-8-20(19)25-21-11-12-27-22(26-21)18(14-24-27)17-10-9-15-5-1-2-6-16(15)13-17/h1-2,5-6,9-14,19-20H,3-4,7-8,23H2,(H,25,26)/t19-,20-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509564
PNG
(CHEMBL4584679)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H11ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-10H,(H,31,32)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509558
PNG
(CHEMBL4449356)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1
Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50044164
PNG
(CHEMBL3314007)
Show SMILES OC(=O)c1ccc(cc1O)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H11ClF4N2O4/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)29-15-6-2-5-14(24)18(15)19(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-9,30H,(H,32,33)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442693
PNG
(CHEMBL2442316)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 |r,wU:1.0,wD:4.7,(62.54,-18.45,;63.88,-17.68,;63.89,-16.14,;65.21,-15.38,;66.54,-16.16,;66.55,-17.69,;65.21,-18.46,;67.88,-15.39,;69.21,-16.16,;69.21,-17.7,;70.54,-18.47,;71.87,-17.7,;73.35,-18.18,;74.26,-16.93,;73.35,-15.67,;73.83,-14.21,;72.8,-13.07,;73.27,-11.61,;74.78,-11.28,;75.24,-9.82,;76.76,-9.51,;77.8,-10.65,;77.32,-12.12,;75.81,-12.43,;75.34,-13.89,;71.87,-16.15,;70.54,-15.39,)|
Show InChI InChI=1S/C22H23N5/c23-18-7-9-19(10-8-18)25-21-11-12-27-22(26-21)20(14-24-27)17-6-5-15-3-1-2-4-16(15)13-17/h1-6,11-14,18-19H,7-10,23H2,(H,25,26)/t18-,19-
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM256339
PNG
(US9487490, 1C)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |c:6|
Show InChI InChI=1S/C22H15ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-7,12H,8-10H2,(H,31,32)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442681
PNG
(CHEMBL2442290)
Show SMILES NCCNc1ccn2ncc(-c3cccc(c3)-c3ccco3)c2n1
Show InChI InChI=1S/C18H17N5O/c19-7-8-20-17-6-9-23-18(22-17)15(12-21-23)13-3-1-4-14(11-13)16-5-2-10-24-16/h1-6,9-12H,7-8,19H2,(H,20,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442686
PNG
(CHEMBL2442300)
Show SMILES CN(C)CCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C20H21N5/c1-24(2)12-10-21-19-9-11-25-20(23-19)18(14-22-25)17-8-7-15-5-3-4-6-16(15)13-17/h3-9,11,13-14H,10,12H2,1-2H3,(H,21,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50203542
PNG
(CHEMBL3218921)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)25-17-7-2-1-4-14(17)19(24-25)12-8-10-13(11-9-12)21(27)28/h1-11H,(H,27,28)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442687
PNG
(CHEMBL2442299)
Show SMILES NCCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C19H19N5/c20-9-3-10-21-18-8-11-24-19(23-18)17(13-22-24)16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-8,11-13H,3,9-10,20H2,(H,21,23)
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509560
PNG
(CHEMBL4456513)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
Show InChI InChI=1S/C21H10ClF4N3O3/c22-14-3-1-2-13(21(24,25)26)17(14)19(30)29-16-9-27-7-6-12(16)18(28-29)11-5-4-10(20(31)32)8-15(11)23/h1-9H,(H,31,32)
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n/an/a 6n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509565
PNG
(CHEMBL3558130)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C21H10ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-5-2-8-27-18(15)17(28-29)11-7-6-10(20(31)32)9-14(11)23/h1-9H,(H,31,32)
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n/an/a 6n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442691
PNG
(CHEMBL2442295)
Show SMILES C1CN(CCN1)c1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C20H19N5/c1-2-4-16-13-17(6-5-15(16)3-1)18-14-22-25-10-7-19(23-20(18)25)24-11-8-21-9-12-24/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 6.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442698
PNG
(CHEMBL2442287)
Show SMILES CN(C)CCNc1ccn2ncc(-c3cn[nH]c3)c2n1
Show InChI InChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H,14,18)(H,15,16)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442678
PNG
(CHEMBL2442303)
Show SMILES NCCNc1ccn2ncc(-c3ccc4scnc4c3)c2n1
Show InChI InChI=1S/C15H14N6S/c16-4-5-17-14-3-6-21-15(20-14)11(8-19-21)10-1-2-13-12(7-10)18-9-22-13/h1-3,6-9H,4-5,16H2,(H,17,20)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329702
PNG
(1-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-4-fluo...)
Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-6-2-5-14(23)17(15)18(27-29)28-9-7-11(8-10-28)20(31)32/h1-6,11H,7-10H2,(H,31,32)
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n/an/a 7n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442677
PNG
(CHEMBL2442304)
Show SMILES NCCNc1ccn2ncc(-c3ccc4[nH]c(=O)[nH]c4c3)c2n1
Show InChI InChI=1S/C15H15N7O/c16-4-5-17-13-3-6-22-14(21-13)10(8-18-22)9-1-2-11-12(7-9)20-15(23)19-11/h1-3,6-8H,4-5,16H2,(H,17,21)(H2,19,20,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50442673
PNG
(CHEMBL2442291)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cnn2ccc(NCCN)nc12
Show InChI InChI=1S/C17H17N7O/c1-11-22-23-17(25-11)13-4-2-3-12(9-13)14-10-20-24-8-5-15(19-7-6-18)21-16(14)24/h2-5,8-10H,6-7,18H2,1H3,(H,19,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509553
PNG
(CHEMBL4538881)
Show SMILES OC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C22H11ClF4N2O3/c23-15-4-1-3-14(22(25,26)27)18(15)20(30)29-10-13(19-17(29)5-2-8-28-19)12-7-6-11(21(31)32)9-16(12)24/h1-10H,(H,31,32)
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n/an/a 9n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442676
PNG
(CHEMBL2442305)
Show SMILES NCCNc1ccn2ncc(-c3ccc4cn[nH]c4c3)c2n1
Show InChI InChI=1S/C15H15N7/c16-4-5-17-14-3-6-22-15(20-14)12(9-19-22)10-1-2-11-8-18-21-13(11)7-10/h1-3,6-9H,4-5,16H2,(H,17,20)(H,18,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509559
PNG
(CHEMBL4576053)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(Cl)c1
Show InChI InChI=1S/C22H10Cl2F4N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-15(25)18(16)19(29-30)11-8-7-10(21(32)33)9-14(11)24/h1-9H,(H,32,33)
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n/an/a 10n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442675
PNG
(CHEMBL2442307)
Show SMILES NCCNc1ccn2ncc(-c3cccc(c3)-c3ccccc3)c2n1
Show InChI InChI=1S/C20H19N5/c21-10-11-22-19-9-12-25-20(24-19)18(14-23-25)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-9,12-14H,10-11,21H2,(H,22,24)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329724
PNG
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12
Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of RORgammaT in IL-1B/IL-23/IL-2/IL-6/T-Activator CD3/28 Dynabeads-stimulated human PBMC cells assessed as reduction in Th17 di...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509555
PNG
(CHEMBL4471823)
Show SMILES OC(=O)c1ccc(cc1F)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)10-7-8-11(21(32)33)15(25)9-10/h1-9H,(H,32,33)
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n/an/a 13n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50044164
PNG
(CHEMBL3314007)
Show SMILES OC(=O)c1ccc(cc1O)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H11ClF4N2O4/c23-13-4-1-3-12(22(25,26)27)17(13)20(31)29-15-6-2-5-14(24)18(15)19(28-29)10-7-8-11(21(32)33)16(30)9-10/h1-9,30H,(H,32,33)
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n/an/a 17n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509561
PNG
(CHEMBL4476096)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cncnc23)c(F)c1
Show InChI InChI=1S/C20H9ClF4N4O3/c21-12-3-1-2-11(20(23,24)25)15(12)18(30)29-14-7-26-8-27-17(14)16(28-29)10-5-4-9(19(31)32)6-13(10)22/h1-8H,(H,31,32)
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n/an/a 18n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442694
PNG
(CHEMBL2442315)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1 |r,wU:1.0,wD:4.7,(45.99,-19.84,;47.33,-19.07,;47.33,-17.53,;48.66,-16.77,;49.99,-17.55,;50,-19.08,;48.66,-19.85,;51.32,-16.78,;52.66,-17.55,;52.65,-19.09,;53.99,-19.86,;55.32,-19.09,;56.79,-19.57,;57.7,-18.32,;56.79,-17.06,;57.27,-15.6,;56.25,-14.46,;56.72,-13,;58.23,-12.67,;58.69,-11.21,;60.21,-10.9,;61.24,-12.04,;60.76,-13.51,;59.26,-13.82,;58.78,-15.28,;55.32,-17.54,;53.98,-16.78,)|
Show InChI InChI=1S/C22H22N4O/c27-19-9-7-18(8-10-19)24-21-11-12-26-22(25-21)20(14-23-26)17-6-5-15-3-1-2-4-16(15)13-17/h1-6,11-14,18-19,27H,7-10H2,(H,24,25)/t18-,19-
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50442677
PNG
(CHEMBL2442304)
Show SMILES NCCNc1ccn2ncc(-c3ccc4[nH]c(=O)[nH]c4c3)c2n1
Show InChI InChI=1S/C15H15N7O/c16-4-5-17-13-3-6-22-14(21-13)10(8-18-22)9-1-2-11-12(7-9)20-15(23)19-11/h1-3,6-8H,4-5,16H2,(H,17,21)(H2,19,20,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50442676
PNG
(CHEMBL2442305)
Show SMILES NCCNc1ccn2ncc(-c3ccc4cn[nH]c4c3)c2n1
Show InChI InChI=1S/C15H15N7/c16-4-5-17-14-3-6-22-15(20-14)12(9-19-22)10-1-2-11-8-18-21-13(11)7-10/h1-3,6-9H,4-5,16H2,(H,17,20)(H,18,21)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442689
PNG
(CHEMBL2442297)
Show SMILES C1NCC1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C19H17N5/c1-2-4-14-9-15(6-5-13(14)3-1)17-12-21-24-8-7-18(23-19(17)24)22-16-10-20-11-16/h1-9,12,16,20H,10-11H2,(H,22,23)
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509565
PNG
(CHEMBL3558130)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
Show InChI InChI=1S/C21H10ClF4N3O3/c22-13-4-1-3-12(21(24,25)26)16(13)19(30)29-15-5-2-8-27-18(15)17(28-29)11-7-6-10(20(31)32)9-14(11)23/h1-9H,(H,31,32)
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n/an/a 33n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of RORgammaT in IL-1B/IL-23/IL-2/IL-6/T-Activator CD3/28 Dynabeads-stimulated human PBMC cells assessed as reduction in Th17 di...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509558
PNG
(CHEMBL4449356)
Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1
Show InChI InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)
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n/an/a 34n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509562
PNG
(CHEMBL4542808)
Show SMILES O[C@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |r|
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509563
PNG
(CHEMBL4533445)
Show SMILES CC(C)Oc1cccc(Cl)c1C(=O)n1nc(-c2ccc(cc2)C(O)=O)c2ccccc12
Show InChI InChI=1S/C24H19ClN2O4/c1-14(2)31-20-9-5-7-18(25)21(20)23(28)27-19-8-4-3-6-17(19)22(26-27)15-10-12-16(13-11-15)24(29)30/h3-14H,1-2H3,(H,29,30)
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n/an/a 48n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329724
PNG
((3S,4R)-1-(1-(2-chloro-6-cyclopropylbenzoyl)-4-flu...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12
Show InChI InChI=1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329725
PNG
((3R,4S)-1-(1-(2- chloro-6- (trifluoromethyl)benzoy...)
Show SMILES O[C@H]1CN(CC[C@@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM329726
PNG
((3S,4R)-1-(1-(2- chloro-6- (trifluoromethyl)benzoy...)
Show SMILES O[C@@H]1CN(CC[C@H]1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C21H16ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-6-2-5-13(23)17(14)18(27-29)28-8-7-10(20(32)33)15(30)9-28/h1-6,10,15,30H,7-9H2,(H,32,33)/t10-,15-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509564
PNG
(CHEMBL4584679)
Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H11ClF4N2O3/c23-14-4-1-3-13(22(25,26)27)17(14)20(30)29-16-6-2-5-15(24)18(16)19(28-29)11-7-9-12(10-8-11)21(31)32/h1-10H,(H,31,32)
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n/an/a 72n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hr...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM256341
PNG
(US9487490, 1E)
Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12 |c:6|
Show InChI InChI=1S/C21H15ClF3N3O3/c22-14-4-1-3-13(21(23,24)25)16(14)19(29)28-15-5-2-10-26-18(15)17(27-28)11-6-8-12(9-7-11)20(30)31/h1-6,10,12H,7-9H2,(H,30,31)
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n/an/a 76n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))		BDBM50442672
PNG
(CHEMBL2442310)
Show SMILES C(Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1)c1cccnc1
Show InChI InChI=1S/C22H17N5/c1-2-6-18-12-19(8-7-17(18)5-1)20-15-25-27-11-9-21(26-22(20)27)24-14-16-4-3-10-23-13-16/h1-13,15H,14H2,(H,24,26)
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n/an/a 82n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50509552
PNG
(CHEMBL4464810)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12
Show InChI InChI=1S/C22H10Cl2F4N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-15(25)18(16)19(29-30)10-7-8-11(21(32)33)14(24)9-10/h1-9H,(H,32,33)
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n/an/a 84n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of bio...

ACS Med Chem Lett 11: 114-119 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00431
BindingDB Entry DOI: 10.7270/Q24Q7Z9C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))		BDBM50442690
PNG
(CHEMBL2442296)
Show SMILES NCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
Show InChI InChI=1S/C18H17N5/c19-8-9-20-17-7-10-23-18(22-17)16(12-21-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,10-12H,8-9,19H2,(H,20,22)
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n/an/a 87n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF ass...

Bioorg Med Chem Lett 23: 6178-82 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.110
BindingDB Entry DOI: 10.7270/Q2MS3V69
More data for this
Ligand-Target Pair
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