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Compile Data Set for Download or QSAR

Found 218 hits with Last Name = 'nagpal' and Initial = 's'   
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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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 2.70E+3n/an/an/an/an/an/an/an/a



Allergan Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase

J Med Chem 44: 281-97 (2001)


BindingDB Entry DOI: 10.7270/Q2NP2541
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 1n/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		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50257270
PNG
(CHEMBL4088158)
Show SMILES Cn1c(ccc1-c1ccc(O)cc1Cl)C#N
Show InChI InChI=1S/C12H9ClN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257265
PNG
(CHEMBL4095364)
Show SMILES Cn1c(ccc1-c1c(F)cc(O)cc1F)C#N |(9.8,-30.9,;9.75,-29.36,;8.48,-28.5,;8.91,-27.02,;10.45,-26.97,;10.97,-28.42,;12.44,-28.84,;13.55,-27.78,;13.18,-26.29,;15.03,-28.2,;15.4,-29.71,;16.88,-30.13,;14.29,-30.77,;12.81,-30.34,;11.7,-31.41,;7.02,-29.02,;5.57,-29.54,)|
Show InChI InChI=1S/C12H8F2N2O/c1-16-7(6-15)2-3-11(16)12-9(13)4-8(17)5-10(12)14/h2-5,17H,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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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n/an/a 2n/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		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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n/an/a 2n/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
Androgen receptor


(Homo sapiens (Human))		BDBM50007606
PNG
(CHEMBL3238280)
Show SMILES C[C@](O)(COc1ccc(Br)cc1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17BrN2O3/c1-19(24,12-25-15-7-5-14(20)6-8-15)18(23)22-10-9-16-13(11-21)3-2-4-17(16)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257275
PNG
(CHEMBL4065842)
Show SMILES Cc1cc(ccc1O)-c1ccc(C#N)n1C
Show InChI InChI=1S/C13H12N2O/c1-9-7-10(3-6-13(9)16)12-5-4-11(8-14)15(12)2/h3-7,16H,1-2H3
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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 3n/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))		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 3n/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))		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 3n/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		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50257272
PNG
(CHEMBL4095883)
Show SMILES Cn1c(ccc1-c1ccc(O)cc1F)C#N
Show InChI InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50007591
PNG
(CHEMBL3238292)
Show SMILES C[C@](O)(COc1ccc(cc1F)C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H16FN3O3/c1-20(26,12-27-18-6-5-13(10-22)9-16(18)21)19(25)24-8-7-15-14(11-23)3-2-4-17(15)24/h2-6,9,26H,7-8,12H2,1H3/t20-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007595
PNG
(CHEMBL3233069)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c2cccc3C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-20(25,12-27-18-7-6-14(26-2)10-16(18)21)19(24)23-9-8-15-13(11-22)4-3-5-17(15)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257274
PNG
(CHEMBL4079377)
Show SMILES Cc1cc(O)ccc1-c1ccc(C#N)n1C
Show InChI InChI=1S/C13H12N2O/c1-9-7-11(16)4-5-12(9)13-6-3-10(8-14)15(13)2/h3-7,16H,1-2H3
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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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n/an/a 4n/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
Androgen receptor


(Homo sapiens (Human))		BDBM50007590
PNG
(CHEMBL3238291)
Show SMILES C[C@](O)(COc1ccc(cc1Br)C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H16BrN3O3/c1-20(26,12-27-18-6-5-13(10-22)9-16(18)21)19(25)24-8-7-15-14(11-23)3-2-4-17(15)24/h2-6,9,26H,7-8,12H2,1H3/t20-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257284
PNG
(CHEMBL4072730)
Show SMILES Cc1c(O)ccc(-c2ccc(C#N)n2C)c1C
Show InChI InChI=1S/C14H14N2O/c1-9-10(2)14(17)7-5-12(9)13-6-4-11(8-15)16(13)3/h4-7,17H,1-3H3
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n/an/a 4.90n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007596
PNG
(CHEMBL3233070)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16ClFN2O3/c1-19(25,11-26-17-6-5-13(20)9-15(17)21)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
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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n/an/a 5n/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
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
Androgen receptor


(Homo sapiens (Human))		BDBM50257276
PNG
(CHEMBL4087256)
Show SMILES Cn1c(ccc1-c1ccc(O)cc1)C#N
Show InChI InChI=1S/C12H10N2O/c1-14-10(8-13)4-7-12(14)9-2-5-11(15)6-3-9/h2-7,15H,1H3
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n/an/a 6.30n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257315
PNG
(CHEMBL4066319)
Show SMILES Cn1c(ccc1-c1ccc(O)cc1C#N)C#N
Show InChI InChI=1S/C13H9N3O/c1-16-10(8-15)2-5-13(16)12-4-3-11(17)6-9(12)7-14/h2-6,17H,1H3
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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
Androgen receptor


(Homo sapiens (Human))		BDBM50257314
PNG
(CHEMBL4103641)
Show SMILES CCc1cc(ccc1O)-c1ccc(C#N)n1C
Show InChI InChI=1S/C14H14N2O/c1-3-10-8-11(4-7-14(10)17)13-6-5-12(9-15)16(13)2/h4-8,17H,3H2,1-2H3
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257313
PNG
(CHEMBL4061510)
Show SMILES Cn1c(ccc1-c1ccc(O)c2CCCc12)C#N
Show InChI InChI=1S/C15H14N2O/c1-17-10(9-16)5-7-14(17)12-6-8-15(18)13-4-2-3-11(12)13/h5-8,18H,2-4H2,1H3
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n/an/a 8.10n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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
Androgen receptor


(Homo sapiens (Human))		BDBM50007587
PNG
(CHEMBL3238288)
Show SMILES C[C@](O)(COc1ccc(F)cc1C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H16FN3O3/c1-20(26,12-27-18-6-5-15(21)9-14(18)11-23)19(25)24-8-7-16-13(10-22)3-2-4-17(16)24/h2-6,9,26H,7-8,12H2,1H3/t20-/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007597
PNG
(CHEMBL3233071)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1Cl)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16Cl2N2O3/c1-19(25,11-26-17-6-5-13(20)9-15(17)21)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007602
PNG
(CHEMBL3238276)
Show SMILES C[C@](O)(COc1ccccc1F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17FN2O3/c1-19(24,12-25-17-8-3-2-6-15(17)20)18(23)22-10-9-14-13(11-21)5-4-7-16(14)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
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
Androgen receptor


(Homo sapiens (Human))		BDBM50257319
PNG
(CHEMBL4088572)
Show SMILES Cn1c(cc(c1C#N)C(F)(F)F)-c1ccc(O)cc1
Show InChI InChI=1S/C13H9F3N2O/c1-18-11(8-2-4-9(19)5-3-8)6-10(12(18)7-17)13(14,15)16/h2-6,19H,1H3
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n/an/a 11n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007588
PNG
(CHEMBL3238289)
Show SMILES C[C@](O)(COc1ccc(F)cc1Br)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16BrFN2O3/c1-19(25,11-26-17-6-5-13(21)9-15(17)20)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007589
PNG
(CHEMBL3238290)
Show SMILES Cc1cc(F)ccc1OC[C@](C)(O)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H19FN2O3/c1-13-10-15(21)6-7-18(13)26-12-20(2,25)19(24)23-9-8-16-14(11-22)4-3-5-17(16)23/h3-7,10,25H,8-9,12H2,1-2H3/t20-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
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))		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)
Androgen receptor


(Homo sapiens (Human))		BDBM50007600
PNG
(CHEMBL3238274)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17FN2O3/c1-19(24,12-25-15-7-5-14(20)6-8-15)18(23)22-10-9-16-13(11-21)3-2-4-17(16)22/h2-8,24H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007586
PNG
(CHEMBL3238287)
Show SMILES C[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H17N3O3/c1-20(25,13-26-18-8-3-2-5-15(18)12-22)19(24)23-10-9-16-14(11-21)6-4-7-17(16)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50257269
PNG
(CHEMBL4073399)
Show SMILES Cn1c(ccc1-c1ccc(O)cc1C(F)(F)F)C#N
Show InChI InChI=1S/C13H9F3N2O/c1-18-8(7-17)2-5-12(18)10-4-3-9(19)6-11(10)13(14,15)16/h2-6,19H,1H3
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n/an/a 15n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007592
PNG
(CHEMBL3238293)
Show SMILES COc1cc(ccc1OC[C@](C)(O)C(=O)N1CCc2c1cccc2C#N)C#N |r|
Show InChI InChI=1S/C21H19N3O4/c1-21(26,13-28-18-7-6-14(11-22)10-19(18)27-2)20(25)24-9-8-16-15(12-23)4-3-5-17(16)24/h3-7,10,26H,8-9,13H2,1-2H3/t21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007584
PNG
(CHEMBL3238285)
Show SMILES C[C@](O)(COc1ccc(cc1)C#N)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H17N3O3/c1-20(25,13-26-16-7-5-14(11-21)6-8-16)19(24)23-10-9-17-15(12-22)3-2-4-18(17)23/h2-8,25H,9-10,13H2,1H3/t20-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
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
Androgen receptor


(Homo sapiens (Human))		BDBM50257278
PNG
(CHEMBL4074555)
Show SMILES Cn1c(ccc1-c1c(Cl)cc(O)cc1Cl)C#N |(33.03,-30.55,;32.98,-29.01,;31.71,-28.14,;32.14,-26.67,;33.68,-26.61,;34.2,-28.07,;35.68,-28.49,;36.78,-27.43,;36.41,-25.93,;38.26,-27.85,;38.63,-29.35,;40.11,-29.78,;37.52,-30.42,;36.04,-29.99,;34.93,-31.05,;30.25,-28.67,;28.81,-29.19,)|
Show InChI InChI=1S/C12H8Cl2N2O/c1-16-7(6-15)2-3-11(16)12-9(13)4-8(17)5-10(12)14/h2-5,17H,1H3
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n/an/a 29n/an/an/an/an/an/a



Pfizer Worldwide Research& Development , 610 Main Street, Cambridge, Massachusetts 02139, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescen...

J Med Chem 60: 6451-6457 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00373
BindingDB Entry DOI: 10.7270/Q2HH6NH9
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
Androgen receptor


(Homo sapiens (Human))		BDBM50007607
PNG
(CHEMBL3238281)
Show SMILES C[C@](O)(COc1ccc(cc1)C(F)(F)F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C20H17F3N2O3/c1-19(27,12-28-15-7-5-14(6-8-15)20(21,22)23)18(26)25-10-9-16-13(11-24)3-2-4-17(16)25/h2-8,27H,9-10,12H2,1H3/t19-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50007601
PNG
(CHEMBL3238275)
Show SMILES C[C@](O)(COc1cccc(F)c1)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H17FN2O3/c1-19(24,12-25-15-6-3-5-14(20)10-15)18(23)22-9-8-16-13(11-21)4-2-7-17(16)22/h2-7,10,24H,8-9,12H2,1H3/t19-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
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)
Androgen receptor


(Homo sapiens (Human))		BDBM50007598
PNG
(CHEMBL3233072)
Show SMILES C[C@](O)(COc1ccc(Br)cc1F)C(=O)N1CCc2c1cccc2C#N |r|
Show InChI InChI=1S/C19H16BrFN2O3/c1-19(25,11-26-17-6-5-13(20)9-15(17)21)18(24)23-8-7-14-12(10-22)3-2-4-16(14)23/h2-6,9,25H,7-8,11H2,1H3/t19-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting

J Med Chem 57: 2462-71 (2014)


Article DOI: 10.1021/jm401625b
BindingDB Entry DOI: 10.7270/Q2RB763C
More data for this
Ligand-Target Pair
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