Compile Data Set for Download or QSAR

Found 3588 hits with Last Name = 'barr' and Initial = 'kj'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tubulin beta-2B chain (Bos taurus)	BDBM50005480 ((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...) Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding constant at colchicine site of bovine brain tubulin				Bioorg Med Chem Lett 12: 465-9 (2002) BindingDB Entry DOI: 10.7270/Q2PC32W7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta-2B chain (Bos taurus)	BDBM50109343 (1-Methyl-5-[(S)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...) Show SMILES COc1cc(cc(OC)c1OC)[C@H]1CN=C(O1)c1ccc2n(C)ccc2c1 |c:15| Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding constant at colchicine site of bovine brain tubulin				Bioorg Med Chem Lett 12: 465-9 (2002) BindingDB Entry DOI: 10.7270/Q2PC32W7
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50014846 ((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...) Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r| Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding constant at colchicine site of bovine brain tubulin				Bioorg Med Chem Lett 12: 465-9 (2002) BindingDB Entry DOI: 10.7270/Q2PC32W7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta-2B chain (Bos taurus)	BDBM50109342 (1-Methyl-5-[(R)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...) Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1CN=C(O1)c1ccc2n(C)ccc2c1 |c:15| Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding constant at colchicine site of bovine brain tubulin				Bioorg Med Chem Lett 12: 465-9 (2002) BindingDB Entry DOI: 10.7270/Q2PC32W7
					More data for this Ligand-Target Pair
Tubulin beta-2B chain (Bos taurus)	BDBM50012278 ((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...) Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48| Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding constant at colchicine site of bovine brain tubulin				Bioorg Med Chem Lett 12: 465-9 (2002) BindingDB Entry DOI: 10.7270/Q2PC32W7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080765 ((S)-2-({5-[(Cyclohexylmethyl-pyridin-3-yl-amino)-m...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(CC2CCCCC2)c2cccnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C32H39N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h6-9,12-15,17,19-20,24,30H,3-5,10-11,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080764 ((S)-2-({5-[(Benzyl-pyridin-3-yl-amino)-methyl]-2'-...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080742 ((S)-2-[(5-{[Benzyl-(5-fluoro-pyridin-3-yl)-amino]-...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncc(F)c2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C32H32FN3O3S/c1-22-8-6-7-11-27(22)29-16-24(12-13-28(29)31(37)35-30(32(38)39)14-15-40-2)21-36(20-23-9-4-3-5-10-23)26-17-25(33)18-34-19-26/h3-13,16-19,30H,14-15,20-21H2,1-2H3,(H,35,37)(H,38,39)/t30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080748 ((S)-2-[(5-{[(3,5-Difluoro-benzyl)-thiazol-5-ylmeth...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2cncs2)Cc2cc(F)cc(F)c2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C31H31F2N3O3S2/c1-20-5-3-4-6-26(20)28-13-21(7-8-27(28)30(37)35-29(31(38)39)9-10-40-2)16-36(18-25-15-34-19-41-25)17-22-11-23(32)14-24(33)12-22/h3-8,11-15,19,29H,9-10,16-18H2,1-2H3,(H,35,37)(H,38,39)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080743 ((S)-2-({5-[(Benzyl-thiazol-5-ylmethyl-amino)-methy...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2cncs2)Cc2ccccc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C31H33N3O3S2/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(35)33-29(31(36)37)14-15-38-2)19-34(20-25-17-32-21-39-25)18-23-9-4-3-5-10-23/h3-13,16-17,21,29H,14-15,18-20H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080747 ((S)-2-[(5-{[(3,5-Difluoro-benzyl)-phenyl-amino]-me...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2cc(F)cc(F)c2)c2ccccc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C33H32F2N2O3S/c1-22-8-6-7-11-28(22)30-18-23(12-13-29(30)32(38)36-31(33(39)40)14-15-41-2)20-37(27-9-4-3-5-10-27)21-24-16-25(34)19-26(35)17-24/h3-13,16-19,31H,14-15,20-21H2,1-2H3,(H,36,38)(H,39,40)/t31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080750 ((S)-2-({5-[(Benzyl-pyrimidin-5-yl-amino)-methyl]-2...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C31H32N4O3S/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(36)34-29(31(37)38)14-15-39-2)20-35(25-17-32-21-33-18-25)19-23-9-4-3-5-10-23/h3-13,16-18,21,29H,14-15,19-20H2,1-2H3,(H,34,36)(H,37,38)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50067563 ((S)-2-{[2'-Methyl-5-(pyridin-3-yloxymethyl)-biphen...) Show SMILES CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C25H26N2O4S/c1-17-6-3-4-8-20(17)22-14-18(16-31-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-32-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50067581 ((S)-2-{[2'-Methyl-5-(pyridin-3-ylaminomethyl)-biph...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C25H27N3O3S/c1-17-6-3-4-8-20(17)22-14-18(15-27-19-7-5-12-26-16-19)9-10-21(22)24(29)28-23(25(30)31)11-13-32-2/h3-10,12,14,16,23,27H,11,13,15H2,1-2H3,(H,28,29)(H,30,31)/t23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359544 (4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...) Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F Show InChI InChI=1S/C30H27ClF3N3O5/c1-42-17-13-36(14-17)26(38)15-5-8-19-23(12-15)37(35-25(19)18-7-6-16(28(40)41)11-22(18)32)27(39)24-20(3-2-4-21(24)31)30(9-10-30)29(33)34/h2-4,6-7,11,15,17,29H,5,8-10,12-14H2,1H3,(H,40,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359569 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCn3ncnc3C2)c(F)c1 Show InChI InChI=1S/C31H25ClF4N6O4/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)25(21)28(44)42-23-13-16(27(43)40-10-11-41-24(14-40)37-15-38-41)4-7-19(23)26(39-42)18-6-5-17(29(45)46)12-22(18)33/h1-3,5-6,12,15-16H,4,7-11,13-14H2,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080759 ((S)-2-{[2'-Methyl-4-phenethyl-5-(pyridin-3-yloxyme...) Show SMILES CSCC[C@H](NC(=O)c1cc(CCc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C33H34N2O4S/c1-23-9-6-7-13-28(23)29-20-26(22-39-27-12-8-17-34-21-27)25(15-14-24-10-4-3-5-11-24)19-30(29)32(36)35-31(33(37)38)16-18-40-2/h3-13,17,19-21,31H,14-16,18,22H2,1-2H3,(H,35,36)(H,37,38)/t31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359568 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cn1cc2CN(CCc2n1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C33H28ClF4N5O4/c1-41-15-19-16-42(12-9-25(19)39-41)29(44)17-5-8-21-26(14-17)43(40-28(21)20-7-6-18(31(46)47)13-24(20)35)30(45)27-22(3-2-4-23(27)34)32(10-11-32)33(36,37)38/h2-4,6-7,13,15,17H,5,8-12,14,16H2,1H3,(H,46,47)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359566 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cn1ncc2CN(Cc12)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C32H26ClF4N5O4/c1-40-25-15-41(14-18(25)13-38-40)28(43)16-5-8-20-24(12-16)42(39-27(20)19-7-6-17(30(45)46)11-23(19)34)29(44)26-21(3-2-4-22(26)33)31(9-10-31)32(35,36)37/h2-4,6-7,11,13,16H,5,8-10,12,14-15H2,1H3,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359548 (4-{(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...) Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F Show InChI InChI=1S/C31H29ClF3N3O5/c1-30(43-2)14-37(15-30)26(39)16-6-9-19-23(13-16)38(36-25(19)18-8-7-17(28(41)42)12-22(18)33)27(40)24-20(4-3-5-21(24)32)31(10-11-31)29(34)35/h3-5,7-8,12,16,29H,6,9-11,13-15H2,1-2H3,(H,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359543 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCC3(CCCO3)C2)c(F)c1 Show InChI InChI=1S/C33H30ClF4N3O5/c34-23-4-1-3-22(32(10-11-32)33(36,37)38)26(23)29(43)41-25-16-18(28(42)40-13-12-31(17-40)9-2-14-46-31)5-8-21(25)27(39-41)20-7-6-19(30(44)45)15-24(20)35/h1,3-4,6-7,15,18H,2,5,8-14,16-17H2,(H,44,45)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359571 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)c...) Show SMILES CN(C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F)c1cnn(C)c1 Show InChI InChI=1S/C31H26ClF4N5O4/c1-39-15-18(14-37-39)40(2)27(42)16-6-9-20-24(13-16)41(38-26(20)19-8-7-17(29(44)45)12-23(19)33)28(43)25-21(4-3-5-22(25)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,14-16H,6,9-11,13H2,1-2H3,(H,44,45)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359570 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cc1nc2CN(Cc2[nH]1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359545 (4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES COC1(C)CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C31H28ClF4N3O5/c1-29(44-2)14-38(15-29)26(40)16-6-9-19-23(13-16)39(37-25(19)18-8-7-17(28(42)43)12-22(18)33)27(41)24-20(4-3-5-21(24)32)30(10-11-30)31(34,35)36/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359567 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCc3[nH]ncc3C2)c(F)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359535 (US10221142, Example 21A) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CCC3(COC3)C2)c(F)c1 Show InChI InChI=1S/C32H28ClF4N3O5/c33-22-3-1-2-21(31(8-9-31)32(35,36)37)25(22)28(42)40-24-13-17(27(41)39-11-10-30(14-39)15-45-16-30)4-7-20(24)26(38-40)19-6-5-18(29(43)44)12-23(19)34/h1-3,5-6,12,17H,4,7-11,13-16H2,(H,43,44)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359582 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC3(COC3)C2)c(F)c1 Show InChI InChI=1S/C31H26ClF4N3O5/c32-21-3-1-2-20(30(8-9-30)31(34,35)36)24(21)27(41)39-23-11-16(26(40)38-12-29(13-38)14-44-15-29)4-7-19(23)25(37-39)18-6-5-17(28(42)43)10-22(18)33/h1-3,5-6,10,16H,4,7-9,11-15H2,(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359577 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES CO[C@H]1CN(C[C@@H]1O)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F |r| Show InChI InChI=1S/C31H28ClF4N3O6/c1-45-24-14-38(13-23(24)40)27(41)15-5-8-18-22(12-15)39(37-26(18)17-7-6-16(29(43)44)11-21(17)33)28(42)25-19(3-2-4-20(25)32)30(9-10-30)31(34,35)36/h2-4,6-7,11,15,23-24,40H,5,8-10,12-14H2,1H3,(H,43,44)/t15?,23-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359540 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC3(C2)CCCO3)c(F)c1 Show InChI InChI=1S/C32H28ClF4N3O5/c33-22-4-1-3-21(31(10-11-31)32(35,36)37)25(22)28(42)40-24-14-17(27(41)39-15-30(16-39)9-2-12-45-30)5-8-20(24)26(38-40)19-7-6-18(29(43)44)13-23(19)34/h1,3-4,6-7,13,17H,2,5,8-12,14-16H2,(H,43,44)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359547 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES CN(C)C1CN(CC1(F)F)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C32H29ClF6N4O4/c1-41(2)24-14-42(15-31(24,35)36)27(44)16-6-9-19-23(13-16)43(40-26(19)18-8-7-17(29(46)47)12-22(18)34)28(45)25-20(4-3-5-21(25)33)30(10-11-30)32(37,38)39/h3-5,7-8,12,16,24H,6,9-11,13-15H2,1-2H3,(H,46,47)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359586 (4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES OC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C29H24ClF4N3O5/c30-20-3-1-2-19(28(8-9-28)29(32,33)34)23(20)26(40)37-22-11-14(25(39)36-12-16(38)13-36)4-7-18(22)24(35-37)17-6-5-15(27(41)42)10-21(17)31/h1-3,5-6,10,14,16,38H,4,7-9,11-13H2,(H,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359578 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES CN(C)[C@H]1CN(C[C@@H]1O)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F |r| Show InChI InChI=1S/C32H31ClF4N4O5/c1-39(2)24-14-40(15-25(24)42)28(43)16-6-9-19-23(13-16)41(38-27(19)18-8-7-17(30(45)46)12-22(18)34)29(44)26-20(4-3-5-21(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,16,24-25,42H,6,9-11,13-15H2,1-2H3,(H,45,46)/t16?,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359539 (4-{(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl...) Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C30H26ClF4N3O5/c1-43-17-13-37(14-17)26(39)15-5-8-19-23(12-15)38(36-25(19)18-7-6-16(28(41)42)11-22(18)32)27(40)24-20(3-2-4-21(24)31)29(9-10-29)30(33,34)35/h2-4,6-7,11,15,17H,5,8-10,12-14H2,1H3,(H,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359550 (4-[(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)F)c3CC(CCc23)C(=O)N2CCC3(COC3)C2)c(F)c1 Show InChI InChI=1S/C32H29ClF3N3O5/c33-22-3-1-2-21(32(8-9-32)30(35)36)25(22)28(41)39-24-13-17(27(40)38-11-10-31(14-38)15-44-16-31)4-7-20(24)26(37-39)19-6-5-18(29(42)43)12-23(19)34/h1-3,5-6,12,17,30H,4,7-11,13-16H2,(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359565 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES CN(Cc1cnn(C)c1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C32H28ClF4N5O4/c1-40(15-17-14-38-41(2)16-17)28(43)18-6-9-21-25(13-18)42(39-27(21)20-8-7-19(30(45)46)12-24(20)34)29(44)26-22(4-3-5-23(26)33)31(10-11-31)32(35,36)37/h3-5,7-8,12,14,16,18H,6,9-11,13,15H2,1-2H3,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359551 (4-[(6R or S)-1-({2- chloro-6-[1- (difluoromethyl)c...) Show SMILES O[C@@H]1CN(C[C@@H]1F)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)F |r| Show InChI InChI=1S/C30H26ClF4N3O5/c31-19-3-1-2-18(30(8-9-30)29(34)35)24(19)27(41)38-22-11-14(26(40)37-12-21(33)23(39)13-37)4-7-17(22)25(36-38)16-6-5-15(28(42)43)10-20(16)32/h1-3,5-6,10,14,21,23,29,39H,4,7-9,11-13H2,(H,42,43)/t14?,21-,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080744 ((S)-2-({5-[(Benzyl-pyrazin-2-yl-amino)-methyl]-2'-...) Show SMILES CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cnccn2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C31H32N4O3S/c1-22-8-6-7-11-25(22)27-18-24(12-13-26(27)30(36)34-28(31(37)38)14-17-39-2)21-35(29-19-32-15-16-33-29)20-23-9-4-3-5-10-23/h3-13,15-16,18-19,28H,14,17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359541 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F |r| Show InChI InChI=1S/C32H31ClF4N4O4/c1-39(2)19-10-13-40(16-19)28(42)17-6-9-21-25(15-17)41(38-27(21)20-8-7-18(30(44)45)14-24(20)34)29(43)26-22(4-3-5-23(26)33)31(11-12-31)32(35,36)37/h3-5,7-8,14,17,19H,6,9-13,15-16H2,1-2H3,(H,44,45)/t17?,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359541 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F |r| Show InChI InChI=1S/C32H31ClF4N4O4/c1-39(2)19-10-13-40(16-19)28(42)17-6-9-21-25(15-17)41(38-27(21)20-8-7-18(30(44)45)14-24(20)34)29(43)26-22(4-3-5-23(26)33)31(11-12-31)32(35,36)37/h3-5,7-8,14,17,19H,6,9-13,15-16H2,1-2H3,(H,44,45)/t17?,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359564 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES CN(CCc1cnn(C)c1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C33H30ClF4N5O4/c1-41(13-10-18-16-39-42(2)17-18)29(44)19-6-9-22-26(15-19)43(40-28(22)21-8-7-20(31(46)47)14-25(21)35)30(45)27-23(4-3-5-24(27)34)32(11-12-32)33(36,37)38/h3-5,7-8,14,16-17,19H,6,9-13,15H2,1-2H3,(H,46,47)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359555 ((R or S)-4-(6-(((1H- pyrazol-5- yl)methyl)(methyl)...) Show SMILES CN(Cc1ccn[nH]1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359574 (4-[(6R or S)-1-({2- chloro-6-[1- (trifluoromethyl)...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC[C@H](C2)C#N)c(F)c1 |r| Show InChI InChI=1S/C31H25ClF4N4O4/c32-22-3-1-2-21(30(9-10-30)31(34,35)36)25(22)28(42)40-24-13-17(27(41)39-11-8-16(14-37)15-39)4-7-20(24)26(38-40)19-6-5-18(29(43)44)12-23(19)33/h1-3,5-6,12,16-17H,4,7-11,13,15H2,(H,43,44)/t16-,17?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359552 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES Cn1nc(c2CN(CCc12)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C34H27ClF7N5O4/c1-45-24-9-12-46(15-20(24)28(44-45)33(37,38)39)29(48)16-5-8-19-25(14-16)47(43-27(19)18-7-6-17(31(50)51)13-23(18)36)30(49)26-21(3-2-4-22(26)35)32(10-11-32)34(40,41)42/h2-4,6-7,13,16H,5,8-12,14-15H2,1H3,(H,50,51)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359584 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(CC3)C(F)(F)F)c3CC(CCc23)C(=O)N2CC(C2)N2CC(F)C2)c(F)c1 Show InChI InChI=1S/C32H28ClF5N4O4/c33-23-3-1-2-22(31(8-9-31)32(36,37)38)26(23)29(44)42-25-11-16(28(43)41-14-19(15-41)40-12-18(34)13-40)4-7-21(25)27(39-42)20-6-5-17(30(45)46)10-24(20)35/h1-3,5-6,10,16,18-19H,4,7-9,11-15H2,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359556 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES CN(Cc1ccon1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C31H25ClF4N4O5/c1-39(15-18-9-12-45-38-18)27(41)16-5-8-20-24(14-16)40(37-26(20)19-7-6-17(29(43)44)13-23(19)33)28(42)25-21(3-2-4-22(25)32)30(10-11-30)31(34,35)36/h2-4,6-7,9,12-13,16H,5,8,10-11,14-15H2,1H3,(H,43,44)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359557 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES CC(C)n1cc(CN(C)C(=O)C2CCc3c(C2)n(nc3-c2ccc(cc2F)C(O)=O)C(=O)c2c(Cl)cccc2C2(CC2)C(F)(F)F)cn1 Show InChI InChI=1S/C34H32ClF4N5O4/c1-18(2)43-17-19(15-40-43)16-42(3)30(45)20-7-10-23-27(14-20)44(41-29(23)22-9-8-21(32(47)48)13-26(22)36)31(46)28-24(5-4-6-25(28)35)33(11-12-33)34(37,38)39/h4-6,8-9,13,15,17-18,20H,7,10-12,14,16H2,1-3H3,(H,47,48)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359510 (4-(1-(2-chloro-6- cyclopropylbenzoyl)- 6-(3- metho...) Show SMILES COC1CN(C1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1CC1 Show InChI InChI=1S/C29H27ClFN3O5/c1-39-18-13-33(14-18)27(35)16-7-10-21-24(12-16)34(28(36)25-19(15-5-6-15)3-2-4-22(25)30)32-26(21)20-9-8-17(29(37)38)11-23(20)31/h2-4,8-9,11,15-16,18H,5-7,10,12-14H2,1H3,(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM235032 (US9556168, 10B) Show SMILES OC(=O)c1cc(F)c(cc1O)-c1nn(Cc2c(Cl)cccc2C(F)(F)F)c2cc(cc(F)c12)C(=O)N1CCC1 Show InChI InChI=1S/C26H17ClF5N3O4/c27-17-4-1-3-16(26(30,31)32)15(17)11-35-20-8-12(24(37)34-5-2-6-34)7-19(29)22(20)23(33-35)13-10-21(36)14(25(38)39)9-18(13)28/h1,3-4,7-10,36H,2,5-6,11H2,(H,38,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US9556168 (2017) BindingDB Entry DOI: 10.7270/Q2D220MV
					More data for this Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha (Bos taurus (bovine))	BDBM50080762 ((S)-2-{[4-Benzyl-2'-methyl-5-(pyridin-3-yloxymethy...) Show SMILES CSCC[C@H](NC(=O)c1cc(Cc2ccccc2)c(COc2cccnc2)cc1-c1ccccc1C)C(O)=O Show InChI InChI=1S/C32H32N2O4S/c1-22-9-6-7-13-27(22)28-19-25(21-38-26-12-8-15-33-20-26)24(17-23-10-4-3-5-11-23)18-29(28)31(35)34-30(32(36)37)14-16-39-2/h3-13,15,18-20,30H,14,16-17,21H2,1-2H3,(H,34,35)(H,36,37)/t30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay				J Med Chem 42: 3701-10 (1999) Article DOI: 10.1021/jm9901935 BindingDB Entry DOI: 10.7270/Q2W958DC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM359559 ((R or S)-4-(1-(2- chloro-6-(1- (trifluoromethyl)cy...) Show SMILES CN(Cc1ccccn1)C(=O)C1CCc2c(C1)n(nc2-c1ccc(cc1F)C(O)=O)C(=O)c1c(Cl)cccc1C1(CC1)C(F)(F)F Show InChI InChI=1S/C33H27ClF4N4O4/c1-41(17-20-5-2-3-14-39-20)29(43)18-8-11-22-26(16-18)42(40-28(22)21-10-9-19(31(45)46)15-25(21)35)30(44)27-23(6-4-7-24(27)34)32(12-13-32)33(36,37)38/h2-7,9-10,14-15,18H,8,11-13,16-17H2,1H3,(H,45,46)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The compounds of the invention inhibit RORgammaT activity. Activation of RORgammaT activity can be measured using, e.g., biochemical TR-FRET assay. I...				US Patent US10221142 (2019) BindingDB Entry DOI: 10.7270/Q2M90BZ0
					More data for this Ligand-Target Pair

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