Compile Data Set for Download or QSAR

Found 614 hits with Last Name = 'beresis' and Initial = 'rt'   

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
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301603 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)/t20-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301619 ((S)-3-((S)-1-(4-(5-(2-aminopyrimidin-4-yl)-1H-benz...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccnc(N)n1)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C33H33N11O/c1-21(29-19-43(17-16-42(29)2)33(45)40-26-9-5-7-22-6-3-4-8-24(22)26)38-32-36-15-13-30(41-32)44-20-37-27-18-23(10-11-28(27)44)25-12-14-35-31(34)39-25/h3-15,18,20-21,29H,16-17,19H2,1-2H3,(H,40,45)(H2,34,35,39)(H,36,38,41)/t21-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301604 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES CCN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C30H32N8O/c1-3-36-17-18-37(30(39)34-24-13-8-10-22-9-4-5-11-23(22)24)19-27(36)21(2)33-29-31-16-15-28(35-29)38-20-32-25-12-6-7-14-26(25)38/h4-16,20-21,27H,3,17-19H2,1-2H3,(H,34,39)(H,31,33,35)/t21-,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301624 ((S)-4-methyl-N(S)-4-methyl-N-(naphthalen-1-yl)-3-(...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccncc1)[C@@H]1CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C34H33N9O/c1-23(31-21-42(19-18-41(31)2)34(44)39-28-9-5-7-25-6-3-4-8-27(25)28)38-33-36-17-14-32(40-33)43-22-37-29-20-26(10-11-30(29)43)24-12-15-35-16-13-24/h3-17,20,22-23,31H,18-19,21H2,1-2H3,(H,39,44)(H,36,38,40)/t23-,31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301605 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES CC(C)CN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C32H36N8O/c1-22(2)19-38-17-18-39(32(41)36-26-13-8-10-24-9-4-5-11-25(24)26)20-29(38)23(3)35-31-33-16-15-30(37-31)40-21-34-27-12-6-7-14-28(27)40/h4-16,21-23,29H,17-20H2,1-3H3,(H,36,41)(H,33,35,37)/t23-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301607 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@@H]1CN(CCN1c1ccncc1)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C33H31N9O/c1-23(37-32-35-18-15-31(39-32)42-22-36-28-10-4-5-12-29(28)42)30-21-40(19-20-41(30)25-13-16-34-17-14-25)33(43)38-27-11-6-8-24-7-2-3-9-26(24)27/h2-18,22-23,30H,19-21H2,1H3,(H,38,43)(H,35,37,39)/t23-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301594 (3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...) Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1C)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301594 (3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...) Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1C)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C29H30N8O/c1-20(32-28-30-15-14-27(34-28)37-19-31-24-11-5-6-13-25(24)37)26-18-36(17-16-35(26)2)29(38)33-23-12-7-9-21-8-3-4-10-22(21)23/h3-15,19-20,26H,16-18H2,1-2H3,(H,33,38)(H,30,32,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301588 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@H]1CCCN(C1)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)/t20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301618 ((S)-3-((S)-1-(4-(5-(3-ethyl-2-oxoimidazolidin-1-yl...) Show SMILES CCN1CCN(C1=O)c1ccc2n(cnc2c1)-c1ccnc(N[C@@H](C)[C@@H]2CN(CCN2C)C(=O)Nc2cccc3ccccc23)n1 |r| Show InChI InChI=1S/C34H38N10O2/c1-4-41-18-19-43(34(41)46)25-12-13-29-28(20-25)36-22-44(29)31-14-15-35-32(39-31)37-23(2)30-21-42(17-16-40(30)3)33(45)38-27-11-7-9-24-8-5-6-10-26(24)27/h5-15,20,22-23,30H,4,16-19,21H2,1-3H3,(H,38,45)(H,35,37,39)/t23-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301608 (CHEMBL566507 | ethyl 2-((S)-2-((S)-1-(4-(1H-benzo[...) Show SMILES CCOC(=O)CN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C32H34N8O3/c1-3-43-30(41)20-38-17-18-39(32(42)36-25-13-8-10-23-9-4-5-11-24(23)25)19-28(38)22(2)35-31-33-16-15-29(37-31)40-21-34-26-12-6-7-14-27(26)40/h4-16,21-22,28H,3,17-20H2,1-2H3,(H,36,42)(H,33,35,37)/t22-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332524 (4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (3-...) Show SMILES COC1CN(C1)C(=O)c1ccc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C28H19ClF4N2O5/c1-40-16-11-34(12-16)25(36)14-5-8-18-19(17-7-6-15(27(38)39)9-22(17)30)13-35(23(18)10-14)26(37)24-20(28(31,32)33)3-2-4-21(24)29/h2-10,13,16H,11-12H2,1H3,(H,38,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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 To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332524 (4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)-6- (3-...) Show SMILES COC1CN(C1)C(=O)c1ccc2c(cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1F)C(O)=O Show InChI InChI=1S/C28H19ClF4N2O5/c1-40-16-11-34(12-16)25(36)14-5-8-18-19(17-7-6-15(27(38)39)9-22(17)30)13-35(23(18)10-14)26(37)24-20(28(31,32)33)3-2-4-21(24)29/h2-10,13,16H,11-12H2,1H3,(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	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					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
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301621 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2ccccc12)[C@]1(C)CN(CCN1C)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C30H32N8O/c1-21(33-28-31-16-15-27(35-28)38-20-32-25-12-6-7-14-26(25)38)30(2)19-37(18-17-36(30)3)29(39)34-24-13-8-10-22-9-4-5-11-23(22)24/h4-16,20-21H,17-19H2,1-3H3,(H,34,39)(H,31,33,35)/t21-,30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301587 (CHEMBL567885 | rac 3-(1-(4-(1H-benzo[d]imidazol-1-...) Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CCCN(C1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C29H29N7O/c1-20(32-28-30-16-15-27(34-28)36-19-31-25-12-4-5-14-26(25)36)22-10-7-17-35(18-22)29(37)33-24-13-6-9-21-8-2-3-11-23(21)24/h2-6,8-9,11-16,19-20,22H,7,10,17-18H2,1H3,(H,33,37)(H,30,32,34)	PDB UniProtKB/SwissProt antibodypedia 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301617 ((S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-...) Show SMILES CCN1CCN(C1=O)c1ccc2n(cnc2c1)-c1ccnc(N[C@@H](C)c2ccccc2)n1 |r| Show InChI InChI=1S/C24H25N7O/c1-3-29-13-14-30(24(29)32)19-9-10-21-20(15-19)26-16-31(21)22-11-12-25-23(28-22)27-17(2)18-7-5-4-6-8-18/h4-12,15-17H,3,13-14H2,1-2H3,(H,25,27,28)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301616 ((S)-4-(5-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidaz...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccnc(N)n1)c1ccccc1 |r| Show InChI InChI=1S/C23H20N8/c1-15(16-5-3-2-4-6-16)28-23-26-12-10-21(30-23)31-14-27-19-13-17(7-8-20(19)31)18-9-11-25-22(24)29-18/h2-15H,1H3,(H2,24,25,29)(H,26,28,30)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301606 ((S)-3-((S)-1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidi...) Show SMILES CCCCCCN1CCN(C[C@H]1[C@H](C)Nc1nccc(n1)-n1cnc2ccccc12)C(=O)Nc1cccc2ccccc12 |r| Show InChI InChI=1S/C34H40N8O/c1-3-4-5-10-20-40-21-22-41(34(43)38-28-16-11-13-26-12-6-7-14-27(26)28)23-31(40)25(2)37-33-35-19-18-32(39-33)42-24-36-29-15-8-9-17-30(29)42/h6-9,11-19,24-25,31H,3-5,10,20-23H2,1-2H3,(H,38,43)(H,35,37,39)/t25-,31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332523 (4-(6-(azetidine-1-carbonyl)-1-(2-chloro-6-(trifluo...) Show SMILES OC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C(=O)N2CCC2)c(F)c1 Show InChI InChI=1S/C27H17ClF4N2O4/c28-20-4-1-3-19(27(30,31)32)23(20)25(36)34-13-18(16-7-6-15(26(37)38)11-21(16)29)17-8-5-14(12-22(17)34)24(35)33-9-2-10-33/h1,3-8,11-13H,2,9-10H2,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332523 (4-(6-(azetidine-1-carbonyl)-1-(2-chloro-6-(trifluo...) Show SMILES OC(=O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C(=O)N2CCC2)c(F)c1 Show InChI InChI=1S/C27H17ClF4N2O4/c28-20-4-1-3-19(27(30,31)32)23(20)25(36)34-13-18(16-7-6-15(26(37)38)11-21(16)29)17-8-5-14(12-22(17)34)24(35)33-9-2-10-33/h1,3-8,11-13H,2,9-10H2,(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332431 (4-(1-(2- chloro-6- cyclopropyl- benzoyl)-4- fluoro...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1 Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332433 (4-(1-(2- chloro-6- cyclopropyl- benzoyl)-1H- indaz...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1 Show InChI InChI=1S/C24H16ClFN2O3/c25-18-6-3-5-15(13-8-9-13)21(18)23(29)28-20-7-2-1-4-17(20)22(27-28)16-11-10-14(24(30)31)12-19(16)26/h1-7,10-13H,8-9H2,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM329723 ((3R,4S)-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-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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 US9663522 (2017) BindingDB Entry DOI: 10.7270/Q2S46V33
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM329725 ((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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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 US9663522 (2017) BindingDB Entry DOI: 10.7270/Q2S46V33
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM329729 ((3R,4S)-1-(1-(2-chloro-6-cyclopropyl benzoyl)-4-fl...) Show SMILES C[C@@]1(CCN(C[C@@H]1O)c1nn(C(=O)c2c(Cl)cccc2C2CC2)c2cccc(F)c12)C(O)=O Show InChI InChI=1S/C24H23ClFN3O4/c1-24(23(32)33)10-11-28(12-18(24)30)21-20-16(26)6-3-7-17(20)29(27-21)22(31)19-14(13-8-9-13)4-2-5-15(19)25/h2-7,13,18,30H,8-12H2,1H3,(H,32,33)/t18-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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 US9663522 (2017) BindingDB Entry DOI: 10.7270/Q2S46V33
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332431 (4-(1-(2- chloro-6- cyclopropyl- benzoyl)-4- fluoro...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)c(F)c1 Show InChI InChI=1S/C24H15ClF2N2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332433 (4-(1-(2- chloro-6- cyclopropyl- benzoyl)-1H- indaz...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3ccccc23)c(F)c1 Show InChI InChI=1S/C24H16ClFN2O3/c25-18-6-3-5-15(13-8-9-13)21(18)23(29)28-20-7-2-1-4-17(20)22(27-28)16-11-10-14(24(30)31)12-19(16)26/h1-7,10-13H,8-9H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256349 (US9487490, 2A) Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C3CC3)c2c1)C1=CC[C@@H](CC1)C(O)=O |r,t:34| Show InChI InChI=1S/C29H28ClN3O5/c1-38-20-14-32(15-20)27(34)19-11-12-22-24(13-19)33(31-26(22)17-7-9-18(10-8-17)29(36)37)28(35)25-21(16-5-6-16)3-2-4-23(25)30/h2-4,7,11-13,16,18,20H,5-6,8-10,14-15H2,1H3,(H,36,37)/t18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256393 (US9487490, 2B) Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C3CC3)c2c1)C1=CC[C@H](CC1)C(O)=O |r,t:34| Show InChI InChI=1S/C29H28ClN3O5/c1-38-20-14-32(15-20)27(34)19-11-12-22-24(13-19)33(31-26(22)17-7-9-18(10-8-17)29(36)37)28(35)25-21(16-5-6-16)3-2-4-23(25)30/h2-4,7,11-13,16,18,20H,5-6,8-10,14-15H2,1H3,(H,36,37)/t18-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256357 (US9487490, 4E) Show SMILES COC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O |t:34| Show InChI InChI=1S/C27H23ClF3N3O5/c1-39-17-12-33(13-17)24(35)16-9-10-18-21(11-16)34(32-23(18)14-5-7-15(8-6-14)26(37)38)25(36)22-19(27(29,30)31)3-2-4-20(22)28/h2-5,9-11,15,17H,6-8,12-13H2,1H3,(H,37,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256382 (US9487490, 6A) Show SMILES OC1C=C(CCC1C(O)=O)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |c:2| Show InChI InChI=1S/C22H15ClF4N2O4/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/h1-6,9,11,16,30H,7-8H2,(H,32,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301595 (3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylam...) Show SMILES CC(Nc1nccc(n1)-n1cnc2ccccc12)C1CN(CCN1Cc1ccccc1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C35H34N8O/c1-25(38-34-36-19-18-33(40-34)43-24-37-30-15-7-8-17-31(30)43)32-23-42(21-20-41(32)22-26-10-3-2-4-11-26)35(44)39-29-16-9-13-27-12-5-6-14-28(27)29/h2-19,24-25,32H,20-23H2,1H3,(H,39,44)(H,36,38,40)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332520 (4-(1-(2-chloro-6-cyclobutylbenzoyl)-1H-pyrazolo[4,...) Show SMILES OC(=O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1 |(-3.13,8,;-2.04,6.91,;-.56,7.31,;-2.44,5.42,;-1.37,4.28,;-1.77,2.79,;-.68,1.7,;-3.25,2.39,;-3.65,.91,;-2.75,-.34,;-3.65,-1.59,;-3.25,-3.07,;-4.34,-4.16,;-1.77,-3.47,;-.68,-2.38,;-1.08,-.9,;.81,-2.78,;1.21,-4.27,;.12,-5.36,;-1.37,-4.96,;-2.46,-6.05,;-4,-6.05,;-4,-7.59,;-2.46,-7.59,;-5.12,-1.11,;-6.45,-1.88,;-7.78,-1.11,;-7.78,.43,;-6.45,1.2,;-5.12,.43,;-4.34,3.48,;-5.83,3.08,;-3.94,4.97,)| Show InChI InChI=1S/C24H16ClF2N3O3/c25-15-7-2-6-14(12-4-1-5-12)19(15)23(31)30-18-8-3-9-28-21(18)22(29-30)20-16(26)10-13(24(32)33)11-17(20)27/h2-3,6-12H,1,4-5H2,(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332522 (4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)- 6-(ox...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(cnc23)C(=O)N2CCOC2)c(F)c1 Show InChI InChI=1S/C25H15ClF4N4O5/c26-16-3-1-2-15(25(28,29)30)19(16)23(36)34-18-9-13(22(35)33-6-7-39-11-33)10-31-21(18)20(32-34)14-5-4-12(24(37)38)8-17(14)27/h1-5,8-10H,6-7,11H2,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM235033 (US9556168, 10C) Show SMILES OC(=O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cc(cc(F)c23)C(=O)N2CCC2)c(F)c1 Show InChI InChI=1S/C26H17ClF5N3O3/c27-18-4-1-3-17(26(30,31)32)16(18)12-35-21-11-14(24(36)34-7-2-8-34)10-20(29)22(21)23(33-35)15-6-5-13(25(37)38)9-19(15)28/h1,3-6,9-11H,2,7-8,12H2,(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	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
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332520 (4-(1-(2-chloro-6-cyclobutylbenzoyl)-1H-pyrazolo[4,...) Show SMILES OC(=O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1 |(-3.13,8,;-2.04,6.91,;-.56,7.31,;-2.44,5.42,;-1.37,4.28,;-1.77,2.79,;-.68,1.7,;-3.25,2.39,;-3.65,.91,;-2.75,-.34,;-3.65,-1.59,;-3.25,-3.07,;-4.34,-4.16,;-1.77,-3.47,;-.68,-2.38,;-1.08,-.9,;.81,-2.78,;1.21,-4.27,;.12,-5.36,;-1.37,-4.96,;-2.46,-6.05,;-4,-6.05,;-4,-7.59,;-2.46,-7.59,;-5.12,-1.11,;-6.45,-1.88,;-7.78,-1.11,;-7.78,.43,;-6.45,1.2,;-5.12,.43,;-4.34,3.48,;-5.83,3.08,;-3.94,4.97,)| Show InChI InChI=1S/C24H16ClF2N3O3/c25-15-7-2-6-14(12-4-1-5-12)19(15)23(31)30-18-8-3-9-28-21(18)22(29-30)20-16(26)10-13(24(32)33)11-17(20)27/h2-3,6-12H,1,4-5H2,(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332522 (4-(1-(2-chloro-6- (trifluoromethyl)benzoyl)- 6-(ox...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(cnc23)C(=O)N2CCOC2)c(F)c1 Show InChI InChI=1S/C25H15ClF4N4O5/c26-16-3-1-2-15(25(28,29)30)19(16)23(36)34-18-9-13(22(35)33-6-7-39-11-33)10-31-21(18)20(32-34)14-5-4-12(24(37)38)8-17(14)27/h1-5,8-10H,6-7,11H2,(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332432 (4-(1-(2- chloro-6- cyclobutyl- benzoyl)-1H- pyrazo...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1 Show InChI InChI=1S/C24H17ClFN3O3/c25-17-7-2-6-15(13-4-1-5-13)20(17)23(30)29-19-8-3-11-27-22(19)21(28-29)16-10-9-14(24(31)32)12-18(16)26/h2-3,6-13H,1,4-5H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50301623 ((S)-N-(1-phenylethyl)-4-(5-(pyridin-4-yl)-1H-benzo...) Show SMILES C[C@H](Nc1nccc(n1)-n1cnc2cc(ccc12)-c1ccncc1)c1ccccc1 |r| Show InChI InChI=1S/C24H20N6/c1-17(18-5-3-2-4-6-18)28-24-26-14-11-23(29-24)30-16-27-21-15-20(7-8-22(21)30)19-9-12-25-13-10-19/h2-17H,1H3,(H,26,28,29)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Lck				Bioorg Med Chem Lett 19: 5440-3 (2009) Article DOI: 10.1016/j.bmcl.2009.07.102 BindingDB Entry DOI: 10.7270/Q2GX4BM0
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM332432 (4-(1-(2- chloro-6- cyclobutyl- benzoyl)-1H- pyrazo...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CCC3)c3cccnc23)c(F)c1 Show InChI InChI=1S/C24H17ClFN3O3/c25-17-7-2-6-15(13-4-1-5-13)20(17)23(30)29-19-8-3-11-27-22(19)21(28-29)16-10-9-14(24(31)32)12-18(16)26/h2-3,6-13H,1,4-5H2,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	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 US10196354 (2019) BindingDB Entry DOI: 10.7270/Q2M90BSR
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256361 (US9487490, 4I) Show SMILES COC1CCN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O |t:35| Show InChI InChI=1S/C28H25ClF3N3O5/c1-40-18-11-12-34(14-18)25(36)17-9-10-19-22(13-17)35(33-24(19)15-5-7-16(8-6-15)27(38)39)26(37)23-20(28(30,31)32)3-2-4-21(23)29/h2-5,9-10,13,16,18H,6-8,11-12,14H2,1H3,(H,38,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256366 (US9487490, 4N) Show SMILES CN1CCN(CC1=O)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O |t:36| Show InChI InChI=1S/C28H24ClF3N4O5/c1-34-11-12-35(14-22(34)37)25(38)17-9-10-18-21(13-17)36(33-24(18)15-5-7-16(8-6-15)27(40)41)26(39)23-19(28(30,31)32)3-2-4-20(23)29/h2-5,9-10,13,16H,6-8,11-12,14H2,1H3,(H,40,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256375 (US9487490, 4W) Show SMILES OC1CN(C1)C(=O)c1ccc2c(nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)C1=CCC(CC1)C(O)=O |t:33| Show InChI InChI=1S/C26H21ClF3N3O5/c27-19-3-1-2-18(26(28,29)30)21(19)24(36)33-20-10-15(23(35)32-11-16(34)12-32)8-9-17(20)22(31-33)13-4-6-14(7-5-13)25(37)38/h1-4,8-10,14,16,34H,5-7,11-12H2,(H,37,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256376 (US9487490, 4X) Show SMILES OC(=O)C1CCC(=CC1)c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cc(ccc12)C(=O)N1CC(F)C1 |c:6| Show InChI InChI=1S/C26H20ClF4N3O4/c27-19-3-1-2-18(26(29,30)31)21(19)24(36)34-20-10-15(23(35)33-11-16(28)12-33)8-9-17(20)22(32-34)13-4-6-14(7-5-13)25(37)38/h1-4,8-10,14,16H,5-7,11-12H2,(H,37,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM329716 (1-(1-(2-chloro-6- cyclobutylbenzoyl)- 4-fluoro-1H-...) Show SMILES OC(=O)C1CCN(CC1)c1nn(C(=O)c2c(Cl)cccc2C2CCC2)c2cccc(F)c12 Show InChI InChI=1S/C24H23ClFN3O3/c25-17-7-2-6-16(14-4-1-5-14)20(17)23(30)29-19-9-3-8-18(26)21(19)22(27-29)28-12-10-15(11-13-28)24(31)32/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	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 US9663522 (2017) BindingDB Entry DOI: 10.7270/Q2S46V33
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM256381 (US9487490, 5A) Show SMILES OC(=O)C1CCC(=CC1)c1cn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 |c:6| Show InChI InChI=1S/C23H16ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)29-11-14(19-17(25)5-2-6-18(19)29)12-7-9-13(10-8-12)22(31)32/h1-7,11,13H,8-10H2,(H,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.0	4
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9487490 (2016) BindingDB Entry DOI: 10.7270/Q2GQ6WQN
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332430 (4-(4-chloro-1- (2-chloro-6- cyclopropyl- benzoyl)-...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(Cl)c23)c(F)c1 Show InChI InChI=1S/C24H15Cl2FN2O3/c25-16-4-1-3-14(12-7-8-12)20(16)23(30)29-19-6-2-5-17(26)21(19)22(28-29)15-10-9-13(24(31)32)11-18(15)27/h1-6,9-12H,7-8H2,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM332437 (4-(1-(2-chloro- 6-(trifluoro- methyl)benzoyl)- 6-(...) Show SMILES OC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(ccc23)C(=O)N2CCC(=O)CC2)c(F)c1 Show InChI InChI=1S/C28H18ClF4N3O5/c29-20-3-1-2-19(28(31,32)33)23(20)26(39)36-22-13-14(25(38)35-10-8-16(37)9-11-35)4-7-18(22)24(34-36)17-6-5-15(27(40)41)12-21(17)30/h1-7,12-13H,8-11H2,(H,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description To identify novel antagonists of RORgammaT, an assay was developed which employs the interaction of RORgammaT with its co-activator peptide SRC1_2. T...				US Patent US9745265 (2017) BindingDB Entry DOI: 10.7270/Q29G5PW2
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM235000 (US9556168, 1AA) Show SMILES OC(=O)c1ccc(cc1O)-c1nn(Cc2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H14ClF3N2O3/c23-17-6-3-5-16(22(24,25)26)15(17)11-28-18-7-2-1-4-13(18)20(27-28)12-8-9-14(21(30)31)19(29)10-12/h1-10,29H,11H2,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	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

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