Compile Data Set for Download or QSAR

Found 542 hits with Last Name = 'coe' and Initial = 'kj'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561646 (CHEMBL4798102) Show SMILES FC1(F)CCN(C[C@@H]1Oc1ccc2ccccc2n1)C(=O)c1cccn2ccnc12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM254203 (US10112937, Example 88 | US10150765, Example 88 | ...) Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Antagonist activity at recombinant rat P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 30 ...				J Med Chem 60: 4559-4572 (2017) Article DOI: 10.1021/acs.jmedchem.7b00408 BindingDB Entry DOI: 10.7270/Q2QN697T
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM64682 (US9475819, 10A) Show SMILES Cc1ccc(c(c1)C(=O)N1[C@@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2)-n1nccn1 |r,TLB:15:14:12.11:9| Show InChI InChI=1S/C22H22FN5O2/c1-14-2-5-20(28-25-8-9-26-28)18(10-14)22(29)27-17-4-6-19(27)15(11-17)13-30-21-7-3-16(23)12-24-21/h2-3,5,7-10,12,15,17,19H,4,6,11,13H2,1H3/t15-,17+,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409484 (1-(Azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)p...) Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC(=O)N3CCC3)c2c1 Show InChI InChI=1S/C19H18FN3O/c1-13-9-14(3-4-16(13)20)15-10-18-17(21-11-15)5-8-23(18)12-19(24)22-6-2-7-22/h3-5,8-11H,2,6-7,12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409560 (2-[6-(5-Chloro-4-methyl-2-thienyl)pyrrolo[3,2-b]py...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1cc(C)c(Cl)s1 Show InChI InChI=1S/C16H16ClN3OS/c1-10-6-14(22-16(10)17)11-7-13-12(18-8-11)4-5-20(13)9-15(21)19(2)3/h4-8H,9H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM254266 (US10112937, Example 158 | US10150765, Example 158 ...) Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of [3H]-A-804598 from recombinant human P2X7 expressed in human 1321N1 cells after 1 hr				J Med Chem 60: 4559-4572 (2017) Article DOI: 10.1021/acs.jmedchem.7b00408 BindingDB Entry DOI: 10.7270/Q2QN697T
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM254266 (US10112937, Example 158 | US10150765, Example 158 ...) Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of [3H]-A-804598 from recombinant rat P2X7 expressed in human 1321N1 cells after 1 hr				J Med Chem 60: 4559-4572 (2017) Article DOI: 10.1021/acs.jmedchem.7b00408 BindingDB Entry DOI: 10.7270/Q2QN697T
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50509848 (CHEMBL4547576) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1ccc(F)c(c1)C(F)F Show InChI InChI=1S/C18H16F3N3O/c1-23(2)17(25)10-24-6-5-15-16(24)8-12(9-22-15)11-3-4-14(19)13(7-11)18(20)21/h3-9,18H,10H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50203731 (CHEMBL3973097) Show SMILES FC1(F)CCN(C[C@@H]1Oc1ccc2ccccc2n1)C(=O)c1nccc2[nH]cnc12 |r| Show InChI InChI=1S/C21H17F2N5O2/c22-21(23)8-10-28(20(29)19-18-15(7-9-24-19)25-12-26-18)11-16(21)30-17-6-5-13-3-1-2-4-14(13)27-17/h1-7,9,12,16H,8,10-11H2,(H,25,26)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50438822 (CHEMBL2413367) Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC |r| Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Rattus norvegicus (Rat))	BDBM254160 (US10112937, Example 40 | US10150765, Example 40 | ...) Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research& Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...				J Med Chem 59: 8535-48 (2016) Article DOI: 10.1021/acs.jmedchem.6b00989 BindingDB Entry DOI: 10.7270/Q28K7C1M
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM254160 (US10112937, Example 40 | US10150765, Example 40 | ...) Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research& Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...				J Med Chem 59: 8535-48 (2016) Article DOI: 10.1021/acs.jmedchem.6b00989 BindingDB Entry DOI: 10.7270/Q28K7C1M
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409128 (2-[6-(4-Fluoro-3-methyl-phenyl)pyrrolo[3,2-b]pyrid...) Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC(=O)N3CCCC3)c2c1 Show InChI InChI=1S/C20H20FN3O/c1-14-10-15(4-5-17(14)21)16-11-19-18(22-12-16)6-9-24(19)13-20(25)23-7-2-3-8-23/h4-6,9-12H,2-3,7-8,13H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM163902 (US9062078, 33 | US9475819, 33 | US9637496, 33 | US...) Show SMILES Cc1ccc(-c2ncccn2)c(c1)C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2 |TLB:21:20:18.17:15| Show InChI InChI=1S/C24H23FN4O2/c1-15-3-6-19(23-26-9-2-10-27-23)20(11-15)24(30)29-18-5-7-21(29)16(12-18)14-31-22-8-4-17(25)13-28-22/h2-4,6,8-11,13,16,18,21H,5,7,12,14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM65032 (US9475819, 279) Show SMILES Fc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@@H](C3)Nc2ccc(cn2)C(F)(F)F)c1-c1ncccn1 |r,TLB:15:13:11.10:8| Show InChI InChI=1S/C23H19F4N5O/c24-16-4-1-3-15(20(16)21-28-9-2-10-29-21)22(33)32-14-6-7-18(32)17(11-14)31-19-8-5-13(12-30-19)23(25,26)27/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,30,31)/t14-,17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM471715 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(2-fluoro-4-phe...) Show SMILES Fc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-1.78,4.35,;-3.12,3.58,;-4.45,4.35,;-5.78,3.58,;-7.12,4.35,;-8.45,3.58,;-9.78,4.35,;-11.12,3.58,;-11.12,2.04,;-9.78,1.27,;-8.45,2.04,;-5.78,2.04,;-4.45,1.27,;-3.12,2.04,;-1.78,1.27,;-1.78,-.27,;-3.12,-1.04,;-3.12,-2.58,;-1.78,-3.35,;-.45,-2.58,;1.04,-2.98,;1.88,-1.68,;3.42,-1.68,;4.19,-.35,;4.19,-3.02,;5.73,-3.02,;6.5,-4.35,;8.04,-4.35,;8.81,-3.02,;8.04,-1.68,;6.5,-1.68,;8.81,-.35,;8.04,.98,;10.35,-.35,;11.12,-1.68,;.89,-.27,;.89,1.27,;-.45,2.04,;-.45,3.58,;-.45,-1.04,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition con...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM163879 (US9062078, 11 | US9062078, 12A | US9062078, 12B | ...) Show SMILES Fc1ccc(OCC2CC3CCC2N3C(=O)c2ccccc2-c2cccs2)nc1 |THB:6:7:11.10:13| Show InChI InChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM163876 (US9062078, 10A | US9062078, 10B | US9062078, 9 | U...) Show SMILES Cc1ccc(c(c1)C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1 |TLB:15:14:12.11:9| Show InChI InChI=1S/C22H22FN5O2/c1-14-2-5-20(28-25-8-9-26-28)18(10-14)22(29)27-17-4-6-19(27)15(11-17)13-30-21-7-3-16(23)12-24-21/h2-3,5,7-10,12,15,17,19H,4,6,11,13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409482 (1-(3-Fluoroazetidin-1-yl)-2-[6-(4-fluoro-3-methyl-...) Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC(=O)N3CC(F)C3)c2c1 Show InChI InChI=1S/C19H17F2N3O/c1-12-6-13(2-3-16(12)21)14-7-18-17(22-8-14)4-5-23(18)11-19(25)24-9-15(20)10-24/h2-8,15H,9-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409275 (2-[6-(4-Fluoro-3-methyl-phenyl)pyrrolo[3,2-b]pyrid...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1ccc(F)c(C)c1 Show InChI InChI=1S/C18H18FN3O/c1-12-8-13(4-5-15(12)19)14-9-17-16(20-10-14)6-7-22(17)11-18(23)21(2)3/h4-10H,11H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467364 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(2-chloro-4-phe...) Show SMILES Clc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-1.95,3.85,;-3.29,3.08,;-4.62,3.85,;-5.95,3.08,;-7.29,3.85,;-8.62,3.08,;-9.95,3.85,;-11.29,3.08,;-11.29,1.54,;-9.95,.77,;-8.62,1.54,;-5.95,1.54,;-4.62,.77,;-3.29,1.54,;-1.95,.77,;-1.95,-.77,;-3.29,-1.54,;-3.29,-3.08,;-1.95,-3.85,;-.62,-3.08,;.72,-3.85,;2.05,-2.07,;3.59,-2.07,;4.36,-3.41,;4.36,-.74,;5.9,-.74,;6.67,-2.07,;8.21,-2.07,;8.98,-.74,;8.21,.59,;6.67,.59,;8.98,1.93,;8.21,3.26,;10.52,1.93,;11.29,.59,;.72,-.77,;.72,.77,;-.62,1.54,;-.62,3.08,;-.62,-1.54,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition con...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50569791 (CHEMBL4846828) Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CC[C@@H](CC(=O)C=C)C4)c([nH]c1=O)c23 |r,wU:28.30,wD:25.26,(55.67,-29.88,;55.67,-28.34,;54.33,-27.57,;54.33,-26.03,;53,-25.26,;53,-23.72,;54.34,-22.95,;54.34,-21.41,;53,-20.64,;51.67,-21.42,;51.67,-22.95,;55.66,-25.25,;57,-26.02,;57,-27.57,;58.33,-28.34,;58.34,-29.88,;57.02,-30.64,;57.01,-32.16,;58.34,-32.93,;59.66,-32.16,;61.52,-32.32,;62.15,-30.91,;63.65,-30.59,;64.68,-31.74,;64.13,-29.13,;65.64,-28.81,;66.26,-27.4,;67.79,-27.56,;68.11,-29.07,;69.52,-29.7,;70.76,-28.79,;70.61,-27.26,;72.17,-29.42,;73.42,-28.52,;66.78,-29.84,;61,-29.88,;61,-28.34,;59.66,-27.56,;59.66,-26.02,;59.67,-30.65,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition con...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409568 (N,N-Dimethyl-2-[6-(m-tolyl)pyrrolo[3,2-b]pyridin-1...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1cccc(C)c1 Show InChI InChI=1S/C18H19N3O/c1-13-5-4-6-14(9-13)15-10-17-16(19-11-15)7-8-21(17)12-18(22)20(2)3/h4-11H,12H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM254203 (US10112937, Example 88 | US10150765, Example 88 | ...) Show SMILES C[C@H]1N(CCc2c1nnn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C18H14ClF3N6O/c1-10-15-13(28(26-25-15)17-23-7-3-8-24-17)6-9-27(10)16(29)11-4-2-5-12(14(11)19)18(20,21)22/h2-5,7-8,10H,6,9H2,1H3/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, LLC , 3210 Merryfield Row, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Antagonist activity at recombinant human P2X7 expressed in human 1321N1 cells assessed as inhibition of BzATP-induced calcium flux preincubated for 3...				J Med Chem 60: 4559-4572 (2017) Article DOI: 10.1021/acs.jmedchem.7b00408 BindingDB Entry DOI: 10.7270/Q2QN697T
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM436689 (N-Cyclopropyl-2-[2-oxo-6-[3-(trifluoromethyl)pheny...) Show SMILES FC(F)(F)c1cccc(c1)-c1cnc2[nH]c(=O)n(CC(=O)NC3CC3)c2c1 Show InChI InChI=1S/C18H15F3N4O2/c19-18(20,21)12-3-1-2-10(6-12)11-7-14-16(22-8-11)24-17(27)25(14)9-15(26)23-13-4-5-13/h1-3,6-8,13H,4-5,9H2,(H,23,26)(H,22,24,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]Ro25-6981 from rat GluN2B receptor				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM163879 (US9062078, 11 | US9062078, 12A | US9062078, 12B | ...) Show SMILES Fc1ccc(OCC2CC3CCC2N3C(=O)c2ccccc2-c2cccs2)nc1 |THB:6:7:11.10:13| Show InChI InChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OX2R				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM64646 (US9475819, 8A) Show SMILES Cc1ccc(c(n1)C(=O)N1[C@@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2)-n1nccn1 |r,TLB:15:14:12.11:9| Show InChI InChI=1S/C21H21FN6O2/c1-13-2-5-18(28-24-8-9-25-28)20(26-13)21(29)27-16-4-6-17(27)14(10-16)12-30-19-7-3-15(22)11-23-19/h2-3,5,7-9,11,14,16-17H,4,6,10,12H2,1H3/t14-,16+,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561653 (CHEMBL4749384) Show SMILES [H][C@@]12CC[C@@]([H])([C@@H](C1)Nc1ncc(cc1Cl)C(F)(F)F)N2C(=O)c1cccc(F)c1-c1ncccn1 |r,TLB:8:6:2.3:20| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM485273 (N-((1R,2S)-2-Acrylamidocyclopentyl)-5-(*S)-(2-meth...) Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCC[C@@H]4NC(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,29.32,(-.48,2.9,;-1.82,2.13,;-3.15,2.9,;-4.48,2.13,;-5.82,2.9,;-7.15,2.13,;-8.49,2.9,;-9.82,2.13,;-9.82,.59,;-8.49,-.18,;-7.15,.59,;-4.48,.59,;-3.15,-.18,;-1.82,.59,;-.48,-.18,;-.48,-1.72,;-1.82,-2.49,;-1.82,-4.03,;-.48,-4.8,;.85,-4.03,;2.3,-4.48,;3,-3,;4.54,-3,;5.31,-4.33,;5.31,-1.66,;6.85,-1.66,;7.76,-2.91,;9.22,-2.43,;9.22,-.89,;7.76,-.42,;7.28,1.05,;8.31,2.19,;9.82,1.87,;7.84,3.66,;8.87,4.8,;2.18,-1.72,;2.18,-.18,;.85,.59,;.85,2.13,;.85,-2.49,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition con...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561652 (CHEMBL4752792) Show SMILES [H][C@@]12CC[C@@]([H])([C@@H](C1)Nc1ncc(cc1F)C(F)(F)F)N2C(=O)c1cccc(F)c1-c1ncccn1 |r,TLB:8:6:2.3:20| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409569 (N,N-Dimethyl-2-[6-[3-(trifluoromethyl)phenyl]pyrro...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C18H16F3N3O/c1-23(2)17(25)11-24-7-6-15-16(24)9-13(10-22-15)12-4-3-5-14(8-12)18(19,20)21/h3-10H,11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409264 (1-(Azetidin-1-yl)-2-[6-[3-(trifluoromethyl)phenyl]...) Show SMILES FC(F)(F)c1cccc(c1)-c1cnc2ccn(CC(=O)N3CCC3)c2c1 Show InChI InChI=1S/C19H16F3N3O/c20-19(21,22)15-4-1-3-13(9-15)14-10-17-16(23-11-14)5-8-25(17)12-18(26)24-6-2-7-24/h1,3-5,8-11H,2,6-7,12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409572 (N,N-Dimethyl-2-[6-[5-(trifluoromethyl)-2-thienyl]p...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1ccc(s1)C(F)(F)F Show InChI InChI=1S/C16H14F3N3OS/c1-21(2)15(23)9-22-6-5-11-12(22)7-10(8-20-11)13-3-4-14(24-13)16(17,18)19/h3-8H,9H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561651 (CHEMBL4786307) Show SMILES [H][C@@]12CC[C@@]([H])([C@@H](C1)Nc1cnc(cn1)C(F)(F)F)N2C(=O)c1cccc(F)c1-c1ncccn1 |r,TLB:8:6:2.3:19| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM4535 (US9475819, 5A) Show SMILES Cc1ccc(c(n1)C(=O)N1[C@@H]2CC[C@H]1[C@H](COc1ccccn1)C2)-n1nccn1 |r,TLB:15:14:12.11:9| Show InChI InChI=1S/C21H20ClN3O3/c1-5-28-18-9-17(15(22)6-12(18)2)25-21-13(10-23)11-24-16-8-20(27-4)19(26-3)7-14(16)21/h6-9,11H,5H2,1-4H3,(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561647 (CHEMBL4750440) Show SMILES [H][C@@]12CC[C@@]([H])([C@@H](C1)Nc1cnc(cn1)C(F)(F)F)N2C(=O)c1ccccc1-c1ncccn1 |r,TLB:8:6:2.3:19| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM4532 (US9475819, 3B) Show SMILES Cc1ccc(-c2ncccn2)c(n1)C(=O)N1[C@@H]2CC[C@H]1[C@H](COc1ccccn1)C2 |r,TLB:21:20:18.17:15| Show InChI InChI=1S/C19H16ClN3O3/c1-24-16-6-12(4-5-14(16)20)23-19-11(9-21)10-22-15-8-18(26-3)17(25-2)7-13(15)19/h4-8,10H,1-3H3,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468103 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-(cyclop...) Show SMILES Cc1cc(OC2CCCC2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:24.25,(-1.92,5.75,;-3.25,4.98,;-4.59,5.75,;-5.92,4.98,;-7.25,5.75,;-8.59,4.98,;-9.99,5.6,;-11.02,4.46,;-10.25,3.13,;-8.75,3.45,;-5.92,3.44,;-4.59,2.67,;-3.25,3.44,;-1.92,2.67,;-1.92,1.13,;-3.25,.36,;-3.25,-1.18,;-1.92,-1.95,;-.59,-1.18,;.88,-1.66,;1.78,-.41,;3.32,-.41,;4.09,.92,;4.09,-1.75,;5.63,-1.75,;6.4,-.41,;7.94,-.41,;8.71,-1.75,;7.94,-3.08,;6.4,-3.08,;8.71,-4.41,;7.94,-5.75,;10.25,-4.41,;11.02,-5.75,;.75,1.13,;.75,2.67,;-.59,3.44,;-.59,4.98,;-.59,.36,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM254296 (US10112937, Example 193 | US10150765, Example 193 ...) Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research& Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...				J Med Chem 59: 8535-48 (2016) Article DOI: 10.1021/acs.jmedchem.6b00989 BindingDB Entry DOI: 10.7270/Q28K7C1M
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50561648 (CHEMBL4743991) Show SMILES [H][C@@]12CC[C@@]([H])([C@@H](C1)Nc1cnc(cn1)C(F)(F)F)N2C(=O)c1c(F)cccc1-c1ncccn1 |r,TLB:8:6:2.3:19| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409602 (2-[6-(3-Chloro-4-fluoro-phenyl)pyrrolo[3,2-b]pyrid...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C17H15ClFN3O/c1-21(2)17(23)10-22-6-5-15-16(22)8-12(9-20-15)11-3-4-14(19)13(18)7-11/h3-9H,10H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409513 (2-[6-(5-Chloro-2-thienyl)pyrrolo[3,2-b]pyridin-1-y...) Show SMILES CN(C)C(=O)Cn1ccc2ncc(cc12)-c1ccc(Cl)s1 Show InChI InChI=1S/C15H14ClN3OS/c1-18(2)15(20)9-19-6-5-11-12(19)7-10(8-17-11)13-3-4-14(16)21-13/h3-8H,9H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468000 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(4-methyl-...) Show SMILES Cc1cc(Oc2ccccc2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-4.48,-.77,;-4.48,.77,;-5.82,1.54,;-5.82,3.08,;-7.15,3.85,;-8.48,3.08,;-9.82,3.85,;-11.15,3.08,;-11.15,1.54,;-9.82,.77,;-8.48,1.54,;-4.48,3.85,;-3.15,3.08,;-3.15,1.54,;-1.82,.77,;-1.82,-.77,;-3.15,-1.54,;-3.15,-3.08,;-1.82,-3.85,;-.48,-3.08,;1.01,-3.48,;1.94,-1.86,;3.48,-1.86,;4.25,-3.19,;4.25,-.53,;5.79,-.53,;6.56,-1.86,;8.1,-1.86,;8.87,-.53,;8.1,.81,;6.56,.81,;8.87,2.14,;8.1,3.48,;10.41,2.14,;11.15,3.43,;.85,-.77,;.85,.77,;-.48,1.54,;-.48,3.08,;-.48,-1.54,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467718 ((R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(2-methyl-4-(2...) Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:25.26,(-1,4.5,;-2.28,3.77,;-3.62,4.54,;-4.95,3.77,;-6.28,4.54,;-7.62,3.77,;-8.95,4.54,;-10.28,3.77,;-10.28,2.23,;-8.95,1.46,;-7.62,2.23,;-4.95,2.23,;-3.62,1.46,;-2.28,2.23,;-.95,1.46,;-.95,-.08,;-2.28,-.85,;-2.28,-2.39,;-.95,-3.16,;.39,-2.39,;1.85,-2.87,;2.76,-1.62,;4.29,-1.65,;5.09,-.33,;5.04,-3,;6.58,-3,;7.49,-1.75,;8.95,-2.23,;8.95,-3.77,;7.49,-4.24,;10.28,-4.54,;10.28,-6.08,;11.62,-3.77,;11.62,-2.23,;1.72,-.08,;1.72,1.46,;.39,2.23,;.39,3.77,;.39,-.85,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition con...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467718 ((R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(2-methyl-4-(2...) Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:25.26,(-1,4.5,;-2.28,3.77,;-3.62,4.54,;-4.95,3.77,;-6.28,4.54,;-7.62,3.77,;-8.95,4.54,;-10.28,3.77,;-10.28,2.23,;-8.95,1.46,;-7.62,2.23,;-4.95,2.23,;-3.62,1.46,;-2.28,2.23,;-.95,1.46,;-.95,-.08,;-2.28,-.85,;-2.28,-2.39,;-.95,-3.16,;.39,-2.39,;1.85,-2.87,;2.76,-1.62,;4.29,-1.65,;5.09,-.33,;5.04,-3,;6.58,-3,;7.49,-1.75,;8.95,-2.23,;8.95,-3.77,;7.49,-4.24,;10.28,-4.54,;10.28,-6.08,;11.62,-3.77,;11.62,-2.23,;1.72,-.08,;1.72,1.46,;.39,2.23,;.39,3.77,;.39,-.85,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM65030 (US9475819, 181) Show SMILES FC(F)(F)c1cnc(N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)c2ccccc2-n2nccn2)cn1 |r,THB:8:9:13.12:15| Show InChI InChI=1S/C20H18F3N7O/c21-20(22,23)17-10-25-18(11-24-17)28-14-9-12-5-6-16(14)29(12)19(31)13-3-1-2-4-15(13)30-26-7-8-27-30/h1-4,7-8,10-12,14,16H,5-6,9H2,(H,25,28)/t12-,14-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OXIR				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM64682 (US9475819, 10A) Show SMILES Cc1ccc(c(c1)C(=O)N1[C@@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2)-n1nccn1 |r,TLB:15:14:12.11:9| Show InChI InChI=1S/C22H22FN5O2/c1-14-2-5-20(28-25-8-9-26-28)18(10-14)22(29)27-17-4-6-19(27)15(11-17)13-30-21-7-3-16(23)12-24-21/h2-3,5,7-10,12,15,17,19H,4,6,11,13H2,1H3/t15-,17+,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human OX2R				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00085 BindingDB Entry DOI: 10.7270/Q2348Q4F
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467367 ((R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(4-phenox...) Show SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)cc4)c(=O)[nH]c1c23 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM254164 (US10112937, Example 44 | US10150765, Example 44 | ...) Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r| Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research& Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...				J Med Chem 59: 8535-48 (2016) Article DOI: 10.1021/acs.jmedchem.6b00989 BindingDB Entry DOI: 10.7270/Q28K7C1M
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM409301 (2-[6-(4-Fluoro-3-methyl-phenyl)pyrrolo[3,2-b]pyrid...) Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC(=O)N3CCCCC3)c2c1 Show InChI InChI=1S/C21H22FN3O/c1-15-11-16(5-6-18(15)22)17-12-20-19(23-13-17)7-10-25(20)14-21(26)24-8-3-2-4-9-24/h5-7,10-13H,2-4,8-9,14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development, LLC Curated by ChEMBL					Assay Description Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor me...				ACS Med Chem Lett 10: 261-266 (2019) Article DOI: 10.1021/acsmedchemlett.8b00542 BindingDB Entry DOI: 10.7270/Q2B85CG6
					More data for this Ligand-Target Pair

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