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PubMed code 25147600

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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))		BDBM50058935
PNG
(CHEMBL3358455 | US9290476, 79C)
Show SMILES COc1nc2ccc(cc2c(Cl)c1Cc1ccc(cc1)C(F)(F)F)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3
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n/an/a 2.5n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058887
PNG
(CHEMBL3325742)
Show SMILES OC(c1cncs1)(c1ccncc1)c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1
Show InChI InChI=1S/C25H16Cl3N3OS/c26-18-4-1-15(2-5-18)11-20-23(27)19-12-17(3-6-21(19)31-24(20)28)25(32,22-13-30-14-33-22)16-7-9-29-10-8-16/h1-10,12-14,32H,11H2
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n/an/a 6.5n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058934
PNG
(CHEMBL3325743 | US9290476, 72C)
Show SMILES Cn1cncc1C(O)(c1ccc(nc1)C(F)(F)F)c1ccc2nc(C#N)c(Cc3ccc(cc3)-n3cccn3)c(C#N)c2c1
Show InChI InChI=1S/C32H21F3N8O/c1-42-19-38-18-30(42)31(44,22-6-10-29(39-17-22)32(33,34)35)21-5-9-27-25(14-21)26(15-36)24(28(16-37)41-27)13-20-3-7-23(8-4-20)43-12-2-11-40-43/h2-12,14,17-19,44H,13H2,1H3
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n/an/a 31n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058844
PNG
(CHEMBL3325741 | US9290476, 1)
Show SMILES Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
Show InChI InChI=1S/C27H20Cl3N3O/c1-33-16-31-15-24(33)27(34,18-7-10-20(28)11-8-18)19-9-12-23-21(14-19)25(29)22(26(30)32-23)13-17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3
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n/an/a 350n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Modulator activity at GAL4-tagged human RORgammat ligand binding domain expressed HEK293T cells by luciferase reporter gene assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058844
PNG
(CHEMBL3325741 | US9290476, 1)
Show SMILES Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(Cc3ccccc3)c(Cl)c2c1
Show InChI InChI=1S/C27H20Cl3N3O/c1-33-16-31-15-24(33)27(34,18-7-10-20(28)11-8-18)19-9-12-23-21(14-19)25(29)22(26(30)32-23)13-17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3
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n/an/an/a 18n/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058934
PNG
(CHEMBL3325743 | US9290476, 72C)
Show SMILES Cn1cncc1C(O)(c1ccc(nc1)C(F)(F)F)c1ccc2nc(C#N)c(Cc3ccc(cc3)-n3cccn3)c(C#N)c2c1
Show InChI InChI=1S/C32H21F3N8O/c1-42-19-38-18-30(42)31(44,22-6-10-29(39-17-22)32(33,34)35)21-5-9-27-25(14-21)26(15-36)24(28(16-37)41-27)13-20-3-7-23(8-4-20)43-12-2-11-40-43/h2-12,14,17-19,44H,13H2,1H3
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n/an/an/a 0.710n/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058887
PNG
(CHEMBL3325742)
Show SMILES OC(c1cncs1)(c1ccncc1)c1ccc2nc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2c1
Show InChI InChI=1S/C25H16Cl3N3OS/c26-18-4-1-15(2-5-18)11-20-23(27)19-12-17(3-6-21(19)31-24(20)28)25(32,22-13-30-14-33-22)16-7-9-29-10-8-16/h1-10,12-14,32H,11H2
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PubMed
n/an/an/a 0.830n/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50058935
PNG
(CHEMBL3358455 | US9290476, 79C)
Show SMILES COc1nc2ccc(cc2c(Cl)c1Cc1ccc(cc1)C(F)(F)F)C(O)(c1cnnn1C)c1sc(C)nc1C
Show InChI InChI=1S/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3
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n/an/an/a 0.0240n/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human wild type RORgammat ligand binding domain expressed in Escherichia coli by thermofluor assay

ACS Med Chem Lett 5: 844-5 (2014)


Article DOI: 10.1021/ml500219t
BindingDB Entry DOI: 10.7270/Q27946BC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%