Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM50541922'   

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
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50541922 (Bms-986251) Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Bristol Myers Squibb Company Curated by ChEMBL					Assay Description Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu...				ACS Med Chem Lett 11: 1221-1227 (2020) Article DOI: 10.1021/acsmedchemlett.0c00063 BindingDB Entry DOI: 10.7270/Q2TH8R8Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50541922 (Bms-986251) Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
Bristol Myers Squibb Company Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ...				ACS Med Chem Lett 11: 1221-1227 (2020) Article DOI: 10.1021/acsmedchemlett.0c00063 BindingDB Entry DOI: 10.7270/Q2TH8R8Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50541922 (Bms-986251) Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
TBA					Assay Description Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127521 BindingDB Entry DOI: 10.7270/Q2SN0DMB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50541922 (Bms-986251) Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
TBA					Assay Description Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00112 BindingDB Entry DOI: 10.7270/Q21R6V6T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50541922 (Bms-986251) Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
TBA					Assay Description Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A produ...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00112 BindingDB Entry DOI: 10.7270/Q21R6V6T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50541922 (Bms-986251) Show SMILES [H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
Bristol Myers Squibb Company Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse whole blood assessed as suppression of Th17 secretion				ACS Med Chem Lett 11: 1221-1227 (2020) Article DOI: 10.1021/acsmedchemlett.0c00063 BindingDB Entry DOI: 10.7270/Q2TH8R8Z
					More data for this Ligand-Target Pair				3D Structure (crystal)