Compile Data Set for Download or QSAR

Found 207 hits with Last Name = 'petla' and Initial = 'r'   

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 BTK (Homo sapiens (Human))	BDBM202131 (US9233983, I-2) Show SMILES CN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(cc(F)c4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202199 (US9233983, P-14) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:8| Show InChI InChI=1S/C34H34FN5O4/c1-38(2)34(43)39-12-9-21(10-13-39)28-18-25-24(8-11-36-32(25)37-28)23-4-3-5-29(26(23)19-41)40-14-15-44-30-17-22(20-6-7-20)16-27(35)31(30)33(40)42/h3-5,8-9,11,16-18,20,41H,6-7,10,12-15,19H2,1-2H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM364370 (4-[3-(2,6-dichlorobenzoyl)-7-fluoro-1H-indol-1-yl]...) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccc(F)c12 Show InChI InChI=1S/C22H12Cl2FNO3/c23-16-4-2-5-17(24)19(16)21(27)15-11-26(20-14(15)3-1-6-18(20)25)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512498 (CHEMBL4570491) Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C22H12Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11H,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202200 (US9233983, P-15) Show SMILES CC1(O)CN(C1)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:12| Show InChI InChI=1S/C36H36FN5O5/c1-36(46)19-41(20-36)35(45)40-11-8-22(9-12-40)29-17-26-25(7-10-38-33(26)39-29)24-3-2-4-30(27(24)18-43)42-13-14-47-31-16-23(21-5-6-21)15-28(37)32(31)34(42)44/h2-4,7-8,10,15-17,21,43,46H,5-6,9,11-14,18-20H2,1H3,(H,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50450836 (CHEMBL4216939) Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)C1=CCN(CC1)C(=O)CC#N)N1CCOc2cc(cc(F)c2C1=O)C1CC1 |t:20| Show InChI InChI=1S/C34H30FN5O4/c35-27-16-22(20-4-5-20)17-30-32(27)34(43)40(14-15-44-30)29-3-1-2-23(26(29)19-41)24-7-11-37-33-25(24)18-28(38-33)21-8-12-39(13-9-21)31(42)6-10-36/h1-3,7-8,11,16-18,20,41H,4-6,9,12-15,19H2,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202208 (US9233983, P-23) Show SMILES CC(C)(O)CN1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:8| Show InChI InChI=1S/C35H37FN4O4/c1-35(2,43)20-39-12-9-22(10-13-39)29-18-26-25(8-11-37-33(26)38-29)24-4-3-5-30(27(24)19-41)40-14-15-44-31-17-23(21-6-7-21)16-28(36)32(31)34(40)42/h3-5,8-9,11,16-18,21,41,43H,6-7,10,12-15,19-20H2,1-2H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512490 (CHEMBL4454027) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C22H13Cl2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202122 (US9233983, D-14) Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)-c1cnn(c1)C1CCN(CC1)C1COC1)N1CCOc2cc(cc(F)c2C1=O)C1CC1 Show InChI InChI=1S/C37H37FN6O4/c38-31-14-23(22-4-5-22)15-34-35(31)37(46)43(12-13-48-34)33-3-1-2-27(30(33)19-45)28-6-9-39-36-29(28)16-32(41-36)24-17-40-44(18-24)25-7-10-42(11-8-25)26-20-47-21-26/h1-3,6,9,14-18,22,25-26,45H,4-5,7-8,10-13,19-21H2,(H,39,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512497 (CHEMBL4567440) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C23H12ClF4NO3/c24-17-5-2-4-16(23(26,27)28)19(17)21(30)15-11-29(20-14(15)3-1-6-18(20)25)13-9-7-12(8-10-13)22(31)32/h1-11H,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50203542 (CHEMBL3218921) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)25-17-7-2-1-4-14(17)19(24-25)12-8-10-13(11-9-12)21(27)28/h1-11H,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202141 (US9233983, I-12) Show SMILES CCN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(cc(F)c4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C38H39FN6O3/c1-2-43-12-14-44(15-13-43)22-24-6-9-32(41-21-24)33-20-29-28(10-11-40-37(29)42-33)27-4-3-5-34(30(27)23-46)45-16-17-48-35-19-26(25-7-8-25)18-31(39)36(35)38(45)47/h3-6,9-11,18-21,25,46H,2,7-8,12-17,22-23H2,1H3,(H,40,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202127 (US9233983, G-1) Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1cc2c(ncnc2[nH]1)-c1cccc(N2CCOc3cc(ccc3C2=O)C2CC2)c1CO Show InChI InChI=1S/C37H37N5O4/c1-41-15-13-27(14-16-41)46-26-10-7-24(8-11-26)32-20-30-35(38-22-39-36(30)40-32)28-3-2-4-33(31(28)21-43)42-17-18-45-34-19-25(23-5-6-23)9-12-29(34)37(42)44/h2-4,7-12,19-20,22-23,27,43H,5-6,13-18,21H2,1H3,(H,38,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202197 (US9233983, P-12) Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)C1=CCN(CC1)C1COC1)N1CCOc2cc(cc(F)c2C1=O)C1CC1 |t:20| Show InChI InChI=1S/C34H33FN4O4/c35-28-14-22(20-4-5-20)15-31-32(28)34(41)39(12-13-43-31)30-3-1-2-24(27(30)17-40)25-6-9-36-33-26(25)16-29(37-33)21-7-10-38(11-8-21)23-18-42-19-23/h1-3,6-7,9,14-16,20,23,40H,4-5,8,10-13,17-19H2,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512504 (CHEMBL4540580) Show SMILES OC(=O)c1ccc(cc1)-n1nc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)19-14-4-1-2-7-17(14)25(24-19)13-10-8-12(9-11-13)21(27)28/h1-11H,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM364371 (4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-1 H-ind...) Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccc(F)c12 Show InChI InChI=1S/C22H11Cl2F2NO3/c23-14-4-2-5-15(24)19(14)21(28)13-10-27(20-12(13)3-1-6-16(20)25)18-8-7-11(22(29)30)9-17(18)26/h1-10H,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512525 (CHEMBL4454020) Show SMILES OC(=O)c1ccc(cc1O)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C22H13Cl2NO4/c23-16-5-3-6-17(24)20(16)21(27)15-11-25(18-7-2-1-4-13(15)18)12-8-9-14(22(28)29)19(26)10-12/h1-11,26H,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202128 (US9233983, G-2) Show SMILES CN1CC(C1)Oc1ccc(cc1)-c1cc2c(ncnc2[nH]1)-c1cccc(N2CCOc3cc(ccc3C2=O)C2CC2)c1CO Show InChI InChI=1S/C35H33N5O4/c1-39-17-25(18-39)44-24-10-7-22(8-11-24)30-16-28-33(36-20-37-34(28)38-30)26-3-2-4-31(29(26)19-41)40-13-14-43-32-15-23(21-5-6-21)9-12-27(32)35(40)42/h2-4,7-12,15-16,20-21,25,41H,5-6,13-14,17-19H2,1H3,(H,36,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202130 (US9233983, I-1) Show SMILES CN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(ccc4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C37H38N6O3/c1-41-13-15-42(16-14-41)22-24-5-10-32(39-21-24)33-20-30-28(11-12-38-36(30)40-33)27-3-2-4-34(31(27)23-44)43-17-18-46-35-19-26(25-6-7-25)8-9-29(35)37(43)45/h2-5,8-12,19-21,25,44H,6-7,13-18,22-23H2,1H3,(H,38,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202196 (US9233983, P-11) Show SMILES CS(=O)(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:7| Show InChI InChI=1S/C32H31FN4O5S/c1-43(40,41)36-11-8-20(9-12-36)27-17-24-23(7-10-34-31(24)35-27)22-3-2-4-28(25(22)18-38)37-13-14-42-29-16-21(19-5-6-19)15-26(33)30(29)32(37)39/h2-4,7-8,10,15-17,19,38H,5-6,9,11-14,18H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202131 (US9233983, I-2) Show SMILES CN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(cc(F)c4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C37H37FN6O3/c1-42-11-13-43(14-12-42)21-23-5-8-31(40-20-23)32-19-28-27(9-10-39-36(28)41-32)26-3-2-4-33(29(26)22-45)44-15-16-47-34-18-25(24-6-7-24)17-30(38)35(34)37(44)46/h2-5,8-10,17-20,24,45H,6-7,11-16,21-22H2,1H3,(H,39,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202199 (US9233983, P-14) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:8| Show InChI InChI=1S/C34H34FN5O4/c1-38(2)34(43)39-12-9-21(10-13-39)28-18-25-24(8-11-36-32(25)37-28)23-4-3-5-29(26(23)19-41)40-14-15-44-30-17-22(20-6-7-20)16-27(35)31(30)33(40)42/h3-5,8-9,11,16-18,20,41H,6-7,10,12-15,19H2,1-2H3,(H,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202109 (US9233983, D-1) Show SMILES CN1CCC(CC1)n1cc(cn1)-c1cc2c(ncnc2[nH]1)-c1cccc(N2CCOc3cc(ccc3C2=O)C2CC2)c1CO Show InChI InChI=1S/C34H35N7O3/c1-39-11-9-24(10-12-39)41-18-23(17-37-41)29-16-27-32(35-20-36-33(27)38-29)25-3-2-4-30(28(25)19-42)40-13-14-44-31-15-22(21-5-6-21)7-8-26(31)34(40)43/h2-4,7-8,15-18,20-21,24,42H,5-6,9-14,19H2,1H3,(H,35,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202082 (US9233983, B-1) Show SMILES CN1CCN(Cc2ccc(cc2)-c2cc3c(ncnc3[nH]2)-c2cccc(N3CCOc4cc(ccc4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C37H38N6O3/c1-41-13-15-42(16-14-41)21-24-5-7-26(8-6-24)32-20-30-35(38-23-39-36(30)40-32)28-3-2-4-33(31(28)22-44)43-17-18-46-34-19-27(25-9-10-25)11-12-29(34)37(43)45/h2-8,11-12,19-20,23,25,44H,9-10,13-18,21-22H2,1H3,(H,38,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202087 (US9233983, B-6) Show SMILES CC1(O)CCN(Cc2ccc(cc2)-c2cc3c(ncnc3[nH]2)-c2cccc(N3CCOc4cc(ccc4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C38H39N5O4/c1-38(46)13-15-42(16-14-38)21-24-5-7-26(8-6-24)32-20-30-35(39-23-40-36(30)41-32)28-3-2-4-33(31(28)22-44)43-17-18-47-34-19-27(25-9-10-25)11-12-29(34)37(43)45/h2-8,11-12,19-20,23,25,44,46H,9-10,13-18,21-22H2,1H3,(H,39,40,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512506 (CHEMBL4551954) Show SMILES Cc1cccc2c(cn(-c3ccc(cc3F)C(O)=O)c12)C(=O)c1ccccc1Cl Show InChI InChI=1S/C23H15ClFNO3/c1-13-5-4-7-15-17(22(27)16-6-2-3-8-18(16)24)12-26(21(13)15)20-10-9-14(23(28)29)11-19(20)25/h2-12H,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202086 (US9233983, B-5) Show SMILES OCc1c(cccc1-c1ncnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1)N1CCOc2cc(ccc2C1=O)C1CC1 Show InChI InChI=1S/C36H35N5O4/c42-21-30-27(2-1-3-32(30)41-14-17-45-33-18-26(24-8-9-24)10-11-28(33)36(41)43)34-29-19-31(39-35(29)38-22-37-34)25-6-4-23(5-7-25)20-40-12-15-44-16-13-40/h1-7,10-11,18-19,22,24,42H,8-9,12-17,20-21H2,(H,37,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202122 (US9233983, D-14) Show SMILES OCc1c(cccc1-c1ccnc2[nH]c(cc12)-c1cnn(c1)C1CCN(CC1)C1COC1)N1CCOc2cc(cc(F)c2C1=O)C1CC1 Show InChI InChI=1S/C37H37FN6O4/c38-31-14-23(22-4-5-22)15-34-35(31)37(46)43(12-13-48-34)33-3-1-2-27(30(33)19-45)28-6-9-39-36-29(28)16-32(41-36)24-17-40-44(18-24)25-7-10-42(11-8-25)26-20-47-21-26/h1-3,6,9,14-18,22,25-26,45H,4-5,7-8,10-13,19-21H2,(H,39,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202141 (US9233983, I-12) Show SMILES CCN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(cc(F)c4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C38H39FN6O3/c1-2-43-12-14-44(15-13-43)22-24-6-9-32(41-21-24)33-20-29-28(10-11-40-37(29)42-33)27-4-3-5-34(30(27)23-46)45-16-17-48-35-19-26(25-7-8-25)18-31(39)36(35)38(45)47/h3-6,9-11,18-21,25,46H,2,7-8,12-17,22-23H2,1H3,(H,40,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512497 (CHEMBL4567440) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccc(F)c12 Show InChI InChI=1S/C23H12ClF4NO3/c24-17-5-2-4-16(23(26,27)28)19(17)21(30)15-11-29(20-14(15)3-1-6-18(20)25)13-9-7-12(8-10-13)22(31)32/h1-11H,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512510 (CHEMBL4561072) Show SMILES OC(=O)c1cc(F)c(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 |(10.56,-42.93,;9.05,-43.26,;8.01,-42.12,;8.59,-44.73,;9.62,-45.87,;9.16,-47.33,;10.19,-48.47,;7.65,-47.65,;6.62,-46.53,;5.11,-46.86,;7.08,-45.06,;7.18,-49.12,;8.1,-50.36,;7.2,-51.62,;7.68,-53.08,;6.66,-54.23,;9.19,-53.39,;10.2,-52.24,;9.71,-50.78,;11.7,-52.54,;12.2,-54.01,;11.17,-55.16,;9.66,-54.85,;8.64,-56,;5.73,-51.15,;4.39,-51.93,;3.05,-51.16,;3.05,-49.61,;4.38,-48.84,;5.72,-49.61,)| Show InChI InChI=1S/C22H11Cl2F2NO3/c23-14-5-3-6-15(24)19(14)21(28)13-10-27(18-7-2-1-4-12(13)18)20-16(25)8-11(22(29)30)9-17(20)26/h1-10H,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM364371 (4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-1 H-ind...) Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccc(F)c12 Show InChI InChI=1S/C22H11Cl2F2NO3/c23-14-4-2-5-15(24)19(14)21(28)13-10-27(20-12(13)3-1-6-16(20)25)18-8-7-11(22(29)30)9-17(18)26/h1-10H,(H,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512495 (CHEMBL4466120) Show SMILES Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(cc2)C(O)=O)c2c(F)cccc12 Show InChI InChI=1S/C23H15ClFNO3/c1-13-4-2-6-18(24)20(13)22(27)17-12-26(21-16(17)5-3-7-19(21)25)15-10-8-14(9-11-15)23(28)29/h2-12H,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202105 (US9233983, C-2) Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cc2c(ncnc2[nH]1)-c1cccc(N2CCOc3cc(ccc3C2=O)C2CC2)c1CO Show InChI InChI=1S/C36H36N6O3/c1-40-13-15-41(16-14-40)26-10-7-24(8-11-26)31-20-29-34(37-22-38-35(29)39-31)27-3-2-4-32(30(27)21-43)42-17-18-45-33-19-25(23-5-6-23)9-12-28(33)36(42)44/h2-4,7-12,19-20,22-23,43H,5-6,13-18,21H2,1H3,(H,37,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM364370 (4-[3-(2,6-dichlorobenzoyl)-7-fluoro-1H-indol-1-yl]...) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccc(F)c12 Show InChI InChI=1S/C22H12Cl2FNO3/c23-16-4-2-5-17(24)19(16)21(27)15-11-26(20-14(15)3-1-6-18(20)25)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202130 (US9233983, I-1) Show SMILES CN1CCN(Cc2ccc(nc2)-c2cc3c(ccnc3[nH]2)-c2cccc(N3CCOc4cc(ccc4C3=O)C3CC3)c2CO)CC1 Show InChI InChI=1S/C37H38N6O3/c1-41-13-15-42(16-14-41)22-24-5-10-32(39-21-24)33-20-30-28(11-12-38-36(30)40-33)27-3-2-4-34(31(27)23-44)43-17-18-46-35-19-26(25-6-7-25)8-9-29(35)37(43)45/h2-5,8-12,19-21,25,44H,6-7,13-18,22-23H2,1H3,(H,38,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202200 (US9233983, P-15) Show SMILES CC1(O)CN(C1)C(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:12| Show InChI InChI=1S/C36H36FN5O5/c1-36(46)19-41(20-36)35(45)40-11-8-22(9-12-40)29-17-26-25(7-10-38-33(26)39-29)24-3-2-4-30(27(24)18-43)42-13-14-47-31-16-23(21-5-6-21)15-28(37)32(31)34(42)44/h2-4,7-8,10,15-17,21,43,46H,5-6,9,11-14,18-20H2,1H3,(H,38,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512491 (CHEMBL4556521) Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2C(F)(F)F)c2cccnc12 Show InChI InChI=1S/C22H11ClF4N2O3/c23-15-5-1-4-14(22(25,26)27)18(15)19(30)13-10-29(20-12(13)3-2-8-28-20)17-7-6-11(21(31)32)9-16(17)24/h1-10H,(H,31,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512502 (CHEMBL4577409) Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2C(F)(F)F)c2c(F)cccc12 Show InChI InChI=1S/C23H11ClF5NO3/c24-14-4-1-3-13(23(27,28)29)20(14)21(31)12-10-30(18-6-2-5-15(25)19(12)18)17-8-7-11(22(32)33)9-16(17)26/h1-10H,(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Mus musculus)	BDBM202196 (US9233983, P-11) Show SMILES CS(=O)(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(N2CCOc3cc(cc(F)c3C2=O)C2CC2)c1CO |c:7| Show InChI InChI=1S/C32H31FN4O5S/c1-43(40,41)36-11-8-20(9-12-36)27-17-24-23(7-10-34-31(24)35-27)22-3-2-4-28(25(22)18-38)37-13-14-42-29-16-21(19-5-6-19)15-26(33)30(29)32(37)39/h2-4,7-8,10,15-17,19,38H,5-6,9,11-14,18H2,1H3,(H,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins f...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512493 (CHEMBL4471486) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccnc12 Show InChI InChI=1S/C21H12Cl2N2O3/c22-16-4-1-5-17(23)18(16)19(26)15-11-25(20-14(15)3-2-10-24-20)13-8-6-12(7-9-13)21(27)28/h1-11H,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512500 (CHEMBL4475634) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(F)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C22H13ClFNO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512498 (CHEMBL4570491) Show SMILES OC(=O)c1ccc(c(F)c1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C22H12Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11H,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50203542 (CHEMBL3218921) Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2Cl)c2ccccc12 Show InChI InChI=1S/C21H12Cl2N2O3/c22-15-5-3-6-16(23)18(15)20(26)25-17-7-2-1-4-14(17)19(24-25)12-8-10-13(11-9-12)21(27)28/h1-11H,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512516 (CHEMBL4583641) Show SMILES Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(cc2F)C(O)=O)c2ccccc12 Show InChI InChI=1S/C23H15ClFNO3/c1-13-5-4-7-17(24)21(13)22(27)16-12-26(19-8-3-2-6-15(16)19)20-10-9-14(23(28)29)11-18(20)25/h2-12H,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM202073 (US9233983, A-1 | US9233983, B-2) Show SMILES CN1CCN(Cc2ccc(cc2)-c2cc3c(ncnc3[nH]2)-c2cccc(N3CCOc4cc(ccc4C3=O)C3CC3)c2C)CC1 Show InChI InChI=1S/C37H38N6O2/c1-24-29(4-3-5-33(24)43-18-19-45-34-20-28(26-10-11-26)12-13-30(34)37(43)44)35-31-21-32(40-36(31)39-23-38-35)27-8-6-25(7-9-27)22-42-16-14-41(2)15-17-42/h3-9,12-13,20-21,23,26H,10-11,14-19,22H2,1-2H3,(H,38,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human full length BTK preincubated for 10 mins followed by Tk-biotin peptide substrate addition after 90 mins by TR-FRET as...				Bioorg Med Chem Lett 27: 1867-1873 (2017) Article DOI: 10.1016/j.bmcl.2017.02.026 BindingDB Entry DOI: 10.7270/Q2K35X74
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512492 (CHEMBL4446695) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2c(F)cccc12 Show InChI InChI=1S/C22H12Cl2FNO3/c23-15-3-1-4-16(24)20(15)21(27)14-11-26(18-6-2-5-17(25)19(14)18)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by T...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512499 (CHEMBL4476185) Show SMILES Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(cc2)C(O)=O)c2ccccc12 Show InChI InChI=1S/C23H16ClNO3/c1-14-5-4-7-19(24)21(14)22(26)18-13-25(20-8-3-2-6-17(18)20)16-11-9-15(10-12-16)23(27)28/h2-13H,1H3,(H,27,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM364370 (4-[3-(2,6-dichlorobenzoyl)-7-fluoro-1H-indol-1-yl]...) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C(=O)c2c(Cl)cccc2Cl)c2cccc(F)c12 Show InChI InChI=1S/C22H12Cl2FNO3/c23-16-4-2-5-17(24)19(16)21(27)15-11-26(20-14(15)3-1-6-18(20)25)13-9-7-12(8-10-13)22(28)29/h1-11H,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inverse agonist activity at RORgammat in mouse splenocytes derived naive T cells assessed as suppression of T cell differentiation to Th17 cells by m...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50512488 (CHEMBL4592447) Show SMILES Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(cc2F)C(O)=O)c2ncccc12 Show InChI InChI=1S/C22H14ClFN2O3/c1-12-4-2-6-16(23)19(12)20(27)15-11-26(21-14(15)5-3-9-25-21)18-8-7-13(22(28)29)10-17(18)24/h2-11H,1H3,(H,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo lucife...				Bioorg Med Chem Lett 29: 2208-2217 (2019) Article DOI: 10.1016/j.bmcl.2019.06.044 BindingDB Entry DOI: 10.7270/Q2D50R96
					More data for this Ligand-Target Pair

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