Compile Data Set for Download or QSAR

Found 179 hits with Last Name = 'krikorian' and Initial = 'ad'   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50031501 (CHEMBL3342773) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human A2A receptor				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031501 (CHEMBL3342773) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radiolabeled MK499 from human ERG				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50031503 (CHEMBL3342775) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human A2A receptor				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031502 (CHEMBL3342774) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radiolabeled MK499 from human ERG				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50031502 (CHEMBL3342774) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human A2A receptor				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50031505 (CHEMBL3342771) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human A2A receptor				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031503 (CHEMBL3342775) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radiolabeled MK499 from human ERG				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50031504 (CHEMBL3342770) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human A2A receptor				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031504 (CHEMBL3342770) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radiolabeled MK499 from human ERG				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031506 (CHEMBL3342772) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)| Show InChI InChI=1S/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radiolabeled MK499 from human ERG				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50031505 (CHEMBL3342771) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of radiolabeled MK499 from human ERG				ACS Med Chem Lett 5: 1082-7 (2014) Article DOI: 10.1021/ml5003426 BindingDB Entry DOI: 10.7270/Q2WQ05CX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362424 (US9834554, Example 38) Show SMILES Nc1nccc(C(=N)[C@@H]2CC[C@H]3CCC(=O)N3C2)c1Nc1ccc(cc1)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C27H26F3N7O2/c28-27(29,30)17-9-11-33-21(13-17)36-26(39)15-1-4-18(5-2-15)35-24-20(10-12-34-25(24)32)23(31)16-3-6-19-7-8-22(38)37(19)14-16/h1-2,4-5,9-13,16,19,31,35H,3,6-8,14H2,(H2,32,34)(H,33,36,39)/t16-,19+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362427 (4-{7-amino-3- [(6R,8aS)-3- oxooctahydroindolizin- ...) Show SMILES CCOc1cc(ccc1-n1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)c2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C29H28F3N7O3/c1-2-42-22-13-16(28(41)36-23-14-18(9-11-34-23)29(30,31)32)4-7-21(22)39-26-20(10-12-35-27(26)33)25(37-39)17-3-5-19-6-8-24(40)38(19)15-17/h4,7,9-14,17,19H,2-3,5-6,8,15H2,1H3,(H2,33,35)(H,34,36,41)/t17-,19+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362365 (US9834554, Example 9) Show SMILES CC1(COC1)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-12-2-3-18(14-38)23-21-9-11-35-25(33)24(21)39(37-23)20-6-4-17(5-7-20)26(40)36-22-13-19(8-10-34-22)29(30,31)32/h4-11,13,18H,2-3,12,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362401 (US9834554, Example 28) Show SMILES COc1ccnc(NC(=O)c2ccc(cc2)-n2nc([C@@H]3CCCN(C3)C(=O)C3(C)COC3)c3ccnc(N)c23)c1 |r| Show InChI InChI=1S/C29H31N7O4/c1-29(16-40-17-29)28(38)35-13-3-4-19(15-35)24-22-10-12-32-26(30)25(22)36(34-24)20-7-5-18(6-8-20)27(37)33-23-14-21(39-2)9-11-31-23/h5-12,14,19H,3-4,13,15-17H2,1-2H3,(H2,30,32)(H,31,33,37)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362372 (4-{7-amino-3-[(3R)-1-(3- methoxypropanoyl)piperidi...) Show SMILES COCCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C28H28F3N7O3/c1-41-14-10-23(39)37-13-2-3-18(16-37)24-21-9-12-34-26(32)25(21)38(36-24)20-6-4-17(5-7-20)27(40)35-22-15-19(8-11-33-22)28(29,30)31/h4-9,11-12,15,18H,2-3,10,13-14,16H2,1H3,(H2,32,34)(H,33,35,40)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.510	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362391 (4-{3-[(3R)-l- acetylpiperidin-3-yl]-7- amino-1H-py...) Show SMILES CC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C26H24F3N7O2/c1-15(37)35-12-2-3-17(14-35)22-20-9-11-32-24(30)23(20)36(34-22)19-6-4-16(5-7-19)25(38)33-21-13-18(8-10-31-21)26(27,28)29/h4-11,13,17H,2-3,12,14H2,1H3,(H2,30,32)(H,31,33,38)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362367 (4-{7-amino-3-[(3R)-1- propanoylpiperidin-3-yl]- 1H...) Show SMILES CCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C27H26F3N7O2/c1-2-22(38)36-13-3-4-17(15-36)23-20-10-12-33-25(31)24(20)37(35-23)19-7-5-16(6-8-19)26(39)34-21-14-18(9-11-32-21)27(28,29)30/h5-12,14,17H,2-4,13,15H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362398 (4-(7-amino-3-{(3R)-1-[(1- hydroxycyclopropyl) carb...) Show SMILES Nc1nccc2c(nn(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C1(O)CC1 |r| Show InChI InChI=1S/C28H26F3N7O3/c29-28(30,31)18-7-11-33-21(14-18)35-25(39)16-3-5-19(6-4-16)38-23-20(8-12-34-24(23)32)22(36-38)17-2-1-13-37(15-17)26(40)27(41)9-10-27/h3-8,11-12,14,17,41H,1-2,9-10,13,15H2,(H2,32,34)(H,33,35,39)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM326211 (3-[(3R)-1- acryloylpiperidin-3-yl]-1- (4-phenoxyph...) Show SMILES Nc1nccc2c(nn(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C26H25N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.660	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362366 (4-(7-amino-3-{(3R)-1-[(3- methyl-1H-pyrazol-4- yl)...) Show SMILES Cc1n[nH]cc1C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.710	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362399 (4-(7-amino-3-{(3R)-1-[(1- methylcyclopropyl)carbon...) Show SMILES CC1(CC1)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C29H28F3N7O2/c1-28(10-11-28)27(41)38-14-2-3-18(16-38)23-21-9-13-35-25(33)24(21)39(37-23)20-6-4-17(5-7-20)26(40)36-22-15-19(8-12-34-22)29(30,31)32/h4-9,12-13,15,18H,2-3,10-11,14,16H2,1H3,(H2,33,35)(H,34,36,40)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362394 (4-{7-amino-3-[(3R)-1- (cyclopropylcarbonyl)piperid...) Show SMILES Nc1nccc2c(nn(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C1CC1 |r| Show InChI InChI=1S/C28H26F3N7O2/c29-28(30,31)19-9-11-33-22(14-19)35-26(39)16-5-7-20(8-6-16)38-24-21(10-12-34-25(24)32)23(36-38)18-2-1-13-37(15-18)27(40)17-3-4-17/h5-12,14,17-18H,1-4,13,15H2,(H2,32,34)(H,33,35,39)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.860	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362420 (US9834554, Example 34) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nn(-c2ccc(cc2)C(=O)Nc2cccc(OC3CC3)c2)c2c(N)nccc12 |r| Show InChI InChI=1S/C32H34N6O3/c1-19-5-6-22(18-37(19)32(40)21-7-8-21)28-27-15-16-34-30(33)29(27)38(36-28)24-11-9-20(10-12-24)31(39)35-23-3-2-4-26(17-23)41-25-13-14-25/h2-4,9-12,15-17,19,21-22,25H,5-8,13-14,18H2,1H3,(H2,33,34)(H,35,39)/t19-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.870	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362374 (4-{7-amino-3-[(3R)-1- (methoxyacetyl)piperidin-3-y...) Show SMILES COCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C27H26F3N7O3/c1-40-15-22(38)36-12-2-3-17(14-36)23-20-9-11-33-25(31)24(20)37(35-23)19-6-4-16(5-7-19)26(39)34-21-13-18(8-10-32-21)27(28,29)30/h4-11,13,17H,2-3,12,14-15H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362421 (US9834554, Example 35) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1(C)COC1)c1nn(-c2ccc(cc2)C(=O)Nc2cccc(OC3CC3)c2)c2c(N)nccc12 |r| Show InChI InChI=1S/C33H36N6O4/c1-20-6-7-22(17-38(20)32(41)33(2)18-42-19-33)28-27-14-15-35-30(34)29(27)39(37-28)24-10-8-21(9-11-24)31(40)36-23-4-3-5-26(16-23)43-25-12-13-25/h3-5,8-11,14-16,20,22,25H,6-7,12-13,17-19H2,1-2H3,(H2,34,35)(H,36,40)/t20-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362415 (US9834554, Example 30) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1(C)COC1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C2CC2)c2c(N)nccc12 |r| Show InChI InChI=1S/C32H35N7O3/c1-19-3-4-23(16-38(19)31(41)32(2)17-42-18-32)27-25-12-14-35-29(33)28(25)39(37-27)24-9-7-21(8-10-24)30(40)36-26-15-22(11-13-34-26)20-5-6-20/h7-15,19-20,23H,3-6,16-18H2,1-2H3,(H2,33,35)(H,34,36,40)/t19-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM326205 ((2R)-1-{(3R)-3-[7-amino- 1-(4-phenoxyphenyl)-1H- p...) Show SMILES C[C@@H](O)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12 Show InChI InChI=1S/C26H27N5O3/c1-17(32)26(33)30-15-5-6-18(16-30)23-22-13-14-28-25(27)24(22)31(29-23)19-9-11-21(12-10-19)34-20-7-3-2-4-8-20/h2-4,7-14,17-18,32H,5-6,15-16H2,1H3,(H2,27,28)/t17-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Mus musculus (mouse))	BDBM50437388 (CHEMBL3037924) Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:7.10,wD:4.3,(31.44,-46.33,;32.2,-44.99,;33.75,-45,;31.43,-43.66,;29.89,-43.65,;29.12,-42.32,;27.58,-42.32,;26.82,-43.65,;27.59,-44.99,;29.12,-44.99,;25.28,-43.66,;24.51,-45,;22.97,-45,;22.2,-43.66,;22.97,-42.33,;24.5,-42.32,;20.67,-43.66,;19.89,-42.32,;18.36,-42.33,;17.59,-43.66,;18.36,-44.99,;19.9,-45,;16.05,-43.66,;15.15,-44.91,;13.68,-44.43,;12.35,-45.19,;11.02,-44.43,;11.02,-42.89,;9.69,-42.12,;12.35,-42.11,;13.68,-42.89,;15.15,-42.41,)| Show InChI InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)/t16-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM326212 (3-[(3R)-1-but-2- ynoylpiperidin-3-yl]-1-(4- phenox...) Show SMILES CC#CC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12 Show InChI InChI=1S/C27H25N5O2/c1-2-7-24(33)31-17-6-8-19(18-31)25-23-15-16-29-27(28)26(23)32(30-25)20-11-13-22(14-12-20)34-21-9-4-3-5-10-21/h3-5,9-16,19H,6,8,17-18H2,1H3,(H2,28,29)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362426 (4-{7-amino-3- [(6R,8aS)-3- oxooctahydroindolizin- ...) Show SMILES COc1cc(ccc1-n1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)c2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C28H26F3N7O3/c1-41-21-12-15(27(40)35-22-13-17(8-10-33-22)28(29,30)31)3-6-20(21)38-25-19(9-11-34-26(25)32)24(36-38)16-2-4-18-5-7-23(39)37(18)14-16/h3,6,8-13,16,18H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t16-,18+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50437388 (CHEMBL3037924) Show SMILES OC(=O)C[C@H]1CC[C@@H](CC1)c1ccc(cc1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:7.10,wD:4.3,(31.44,-46.33,;32.2,-44.99,;33.75,-45,;31.43,-43.66,;29.89,-43.65,;29.12,-42.32,;27.58,-42.32,;26.82,-43.65,;27.59,-44.99,;29.12,-44.99,;25.28,-43.66,;24.51,-45,;22.97,-45,;22.2,-43.66,;22.97,-42.33,;24.5,-42.32,;20.67,-43.66,;19.89,-42.32,;18.36,-42.33,;17.59,-43.66,;18.36,-44.99,;19.9,-45,;16.05,-43.66,;15.15,-44.91,;13.68,-44.43,;12.35,-45.19,;11.02,-44.43,;11.02,-42.89,;9.69,-42.12,;12.35,-42.11,;13.68,-42.89,;15.15,-42.41,)| Show InChI InChI=1S/C26H24ClN3O2/c27-21-10-12-23-24(14-21)30-26(29-23)20-9-11-22(28-15-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-25(31)32/h5-12,14-17H,1-4,13H2,(H,29,30)(H,31,32)/t16-,17-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362375 (4-{7-amino-3-[(3R)-1-(2- methylpropanoyl)piperidin...) Show SMILES CC(C)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C28H28F3N7O2/c1-16(2)27(40)37-13-3-4-18(15-37)23-21-10-12-34-25(32)24(21)38(36-23)20-7-5-17(6-8-20)26(39)35-22-14-19(9-11-33-22)28(29,30)31/h5-12,14,16,18H,3-4,13,15H2,1-2H3,(H2,32,34)(H,33,35,39)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362392 (4-{7-amino-3-[(3R)-1- (ethoxyacetyl)piperidin-3- y...) Show SMILES CCOCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C28H28F3N7O3/c1-2-41-16-23(39)37-13-3-4-18(15-37)24-21-10-12-34-26(32)25(21)38(36-24)20-7-5-17(6-8-20)27(40)35-22-14-19(9-11-33-22)28(29,30)31/h5-12,14,18H,2-4,13,15-16H2,1H3,(H2,32,34)(H,33,35,40)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362393 (4-(7-amino-3-{(3R)-1-[(2- methoxyethoxy)acetyl] pi...) Show SMILES COCCOCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C29H30F3N7O4/c1-42-13-14-43-17-24(40)38-12-2-3-19(16-38)25-22-9-11-35-27(33)26(22)39(37-25)21-6-4-18(5-7-21)28(41)36-23-15-20(8-10-34-23)29(30,31)32/h4-11,15,19H,2-3,12-14,16-17H2,1H3,(H2,33,35)(H,34,36,41)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362416 (4-{7-amino-3- [(3R,6S)-1- (cyclopropylcarbonyl)- 6...) Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C2CC2)c2c(N)nccc12 |r| Show InChI InChI=1S/C31H33N7O2/c1-18-2-3-23(17-37(18)31(40)21-6-7-21)27-25-13-15-34-29(32)28(25)38(36-27)24-10-8-20(9-11-24)30(39)35-26-16-22(12-14-33-26)19-4-5-19/h8-16,18-19,21,23H,2-7,17H2,1H3,(H2,32,34)(H,33,35,39)/t18-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50437386 (CHEMBL2408620) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,wD:3.2,(42.85,-23.43,;43.62,-22.1,;45.16,-22.1,;42.85,-20.75,;43.62,-19.42,;42.85,-18.08,;41.32,-18.1,;40.54,-19.42,;41.31,-20.75,;40.54,-16.77,;39,-16.77,;38.22,-15.43,;36.69,-15.44,;35.92,-16.77,;36.69,-18.11,;38.23,-18.11,;34.39,-16.77,;33.61,-15.43,;32.08,-15.44,;31.31,-16.77,;32.08,-18.11,;33.62,-18.11,;29.77,-16.77,;28.87,-15.52,;27.4,-16,;26.07,-15.22,;24.74,-16,;23.41,-15.23,;24.74,-17.54,;23.41,-18.31,;26.07,-18.3,;27.4,-17.54,;28.87,-18.02,)| Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50437387 (CHEMBL2408472) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(F)c(F)cc2[nH]1 |r,wU:6.9,3.2,(20.49,-23.1,;21.26,-21.77,;22.8,-21.77,;20.49,-20.43,;21.26,-19.09,;20.49,-17.75,;18.95,-17.77,;18.18,-19.1,;18.95,-20.42,;18.18,-16.44,;16.64,-16.44,;15.86,-15.11,;14.32,-15.11,;13.56,-16.45,;14.33,-17.78,;15.87,-17.78,;12.03,-16.45,;11.25,-15.11,;9.71,-15.11,;8.95,-16.44,;9.72,-17.78,;11.26,-17.78,;7.41,-16.44,;6.5,-15.2,;5.04,-15.67,;3.71,-14.89,;2.38,-15.67,;1.04,-14.91,;2.38,-17.21,;1.05,-17.98,;3.71,-17.97,;5.04,-17.21,;6.5,-17.69,)| Show InChI InChI=1S/C24H20F2N4O3/c25-17-9-20-21(10-18(17)26)30-23(29-20)15-3-7-19(27-12-15)14-4-8-22(28-11-14)33-16-5-1-13(2-6-16)24(31)32/h3-4,7-13,16H,1-2,5-6H2,(H,29,30)(H,31,32)/t13-,16+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362376 (4-{7-amino-3-[(3R)-1- (cyclobutylcarbonyl)piperidi...) Show SMILES Nc1nccc2c(nn(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCN(C1)C(=O)C1CCC1 |r| Show InChI InChI=1S/C29H28F3N7O2/c30-29(31,32)20-10-12-34-23(15-20)36-27(40)17-6-8-21(9-7-17)39-25-22(11-13-35-26(25)33)24(37-39)19-5-2-14-38(16-19)28(41)18-3-1-4-18/h6-13,15,18-19H,1-5,14,16H2,(H2,33,35)(H,34,36,40)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362407 (US9834554, Example 29) Show SMILES COc1ccnc(NC(=O)c2ccc(cc2)-n2nc([C@@H]3CCCN(C3)C(=O)C(C)(CO)CO)c3ccnc(N)c23)c1 |r| Show InChI InChI=1S/C29H33N7O5/c1-29(16-37,17-38)28(40)35-13-3-4-19(15-35)24-22-10-12-32-26(30)25(22)36(34-24)20-7-5-18(6-8-20)27(39)33-23-14-21(41-2)9-11-31-23/h5-12,14,19,37-38H,3-4,13,15-17H2,1-2H3,(H2,30,32)(H,31,33,39)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362418 (4-(7-amino-3- {(3R,6S)-1-[(2S)-2- hydroxypropanoyl...) Show SMILES C[C@H](O)C(=O)N1C[C@@H](CC[C@@H]1C)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C2CC2)c2c(N)nccc12 |r| Show InChI InChI=1S/C30H33N7O3/c1-17-3-4-22(16-36(17)30(40)18(2)38)26-24-12-14-33-28(31)27(24)37(35-26)23-9-7-20(8-10-23)29(39)34-25-15-21(11-13-32-25)19-5-6-19/h7-15,17-19,22,38H,3-6,16H2,1-2H3,(H2,31,33)(H,32,34,39)/t17-,18-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM325806 ( (R)-(3-(7-amino-1-(4-phenoxyphenyl)-1H-pyrazolo[3...) Show SMILES CC1(COC1)C(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12 Show InChI InChI=1S/C28H29N5O3/c1-28(17-35-18-28)27(34)32-15-5-6-19(16-32)24-23-13-14-30-26(29)25(23)33(31-24)20-9-11-22(12-10-20)36-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-18H2,1H3,(H2,29,30)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50437393 (CHEMBL2408630) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(cc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(20.2,-61.8,;20.97,-60.46,;22.51,-60.47,;20.2,-59.12,;20.97,-57.79,;20.2,-56.45,;18.67,-56.47,;17.89,-57.79,;18.66,-59.12,;17.89,-55.14,;16.35,-55.14,;15.57,-53.8,;14.04,-53.81,;13.27,-55.14,;14.04,-56.48,;15.58,-56.48,;11.74,-55.14,;10.96,-53.8,;9.43,-53.81,;8.66,-55.14,;9.43,-56.48,;10.97,-56.48,;7.12,-55.14,;6.22,-56.39,;4.75,-55.91,;3.42,-56.67,;2.09,-55.91,;2.09,-54.37,;3.42,-53.59,;4.75,-54.37,;6.22,-53.89,;.76,-53.6,;-.58,-54.38,;.75,-52.06,;-.58,-52.83,)| Show InChI InChI=1S/C25H21F3N4O3/c26-25(27,28)17-5-9-20-21(11-17)32-23(31-20)16-3-8-19(29-13-16)15-4-10-22(30-12-15)35-18-6-1-14(2-7-18)24(33)34/h3-5,8-14,18H,1-2,6-7H2,(H,31,32)(H,33,34)/t14-,18+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362351 (4-{7-amino-3-[(2R)-4- propanoylmorpholin-2- yl]-1H...) Show SMILES CCC(=O)N1CCO[C@H](C1)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccc12 |r| Show InChI InChI=1S/C26H24F3N7O3/c1-2-21(37)35-11-12-39-19(14-35)22-18-8-10-32-24(30)23(18)36(34-22)17-5-3-15(4-6-17)25(38)33-20-13-16(7-9-31-20)26(27,28)29/h3-10,13,19H,2,11-12,14H2,1H3,(H2,30,32)(H,31,33,38)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM326004 (3-[(3R)-1-(3- methoxypropanoyl)piperidin- 3-yl]-1-...) Show SMILES COCCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12 Show InChI InChI=1S/C27H29N5O3/c1-34-17-14-24(33)31-16-5-6-19(18-31)25-23-13-15-29-27(28)26(23)32(30-25)20-9-11-22(12-10-20)35-21-7-3-2-4-8-21/h2-4,7-13,15,19H,5-6,14,16-18H2,1H3,(H2,28,29)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50437374 (CHEMBL2408470) Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(F)cc2[nH]1 |r,wU:6.9,3.2,(20.33,-15.61,;21.11,-14.28,;22.65,-14.28,;20.33,-12.94,;21.1,-11.6,;20.33,-10.26,;18.8,-10.28,;18.03,-11.61,;18.79,-12.93,;18.03,-8.95,;16.49,-8.95,;15.71,-7.62,;14.17,-7.63,;13.41,-8.96,;14.18,-10.29,;15.72,-10.29,;11.87,-8.96,;11.09,-7.62,;9.56,-7.62,;8.79,-8.95,;9.56,-10.29,;11.1,-10.29,;7.26,-8.95,;6.35,-10.2,;4.88,-9.72,;3.55,-10.48,;2.22,-9.72,;2.22,-8.18,;.89,-7.42,;3.55,-7.4,;4.88,-8.18,;6.35,-7.71,)| Show InChI InChI=1S/C24H21FN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM326173 (3-[(3R)-1-acetylpiperidin- 3-yl]-1-(4- phenoxyphen...) Show SMILES CC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12 Show InChI InChI=1S/C25H25N5O2/c1-17(31)29-15-5-6-18(16-29)23-22-13-14-27-25(26)24(22)30(28-23)19-9-11-21(12-10-19)32-20-7-3-2-4-8-20/h2-4,7-14,18H,5-6,15-16H2,1H3,(H2,26,27)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 (Homo sapiens (Human))	BDBM50437390 (CHEMBL2408633) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2ccc(Cl)cc2[nH]1 |r,wU:6.9,wD:3.2,(43.88,-64.06,;44.65,-62.73,;46.19,-62.73,;43.87,-61.38,;44.64,-60.05,;43.87,-58.71,;42.34,-58.73,;41.57,-60.05,;42.33,-61.38,;41.57,-57.4,;40.03,-57.4,;39.25,-56.06,;37.71,-56.07,;36.95,-57.4,;37.72,-58.74,;39.26,-58.74,;35.41,-57.4,;34.63,-56.06,;33.1,-56.07,;32.33,-57.4,;33.1,-58.74,;34.64,-58.74,;30.79,-57.4,;29.89,-58.65,;28.42,-58.17,;27.09,-58.93,;25.76,-58.17,;25.76,-56.63,;24.43,-55.86,;27.09,-55.85,;28.42,-56.63,;29.89,-56.15,)| Show InChI InChI=1S/C24H21ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human DGAT1				ACS Med Chem Lett 4: 773-8 (2013) Article DOI: 10.1021/ml400168h BindingDB Entry DOI: 10.7270/Q2NG4S28
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM325814 (1-(4-phenoxyphenyl)-3- [(3R)-1- propanoylpiperidin...) Show SMILES CCC(=O)N1CCC[C@H](C1)c1nn(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccc12 Show InChI InChI=1S/C26H27N5O2/c1-2-23(32)30-16-6-7-18(17-30)24-22-14-15-28-26(27)25(22)31(29-24)19-10-12-21(13-11-19)33-20-8-4-3-5-9-20/h3-5,8-15,18H,2,6-7,16-17H2,1H3,(H2,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in as...				US Patent US9637486 (2017) BindingDB Entry DOI: 10.7270/Q2NK3H4H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM362419 (4-(7-amino-3- {(3R,6S)-1-[(2S)-2- methoxypropanoyl...) Show SMILES CO[C@@H](C)C(=O)N1C[C@@H](CC[C@@H]1C)c1nn(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C2CC2)c2c(N)nccc12 |r| Show InChI InChI=1S/C31H35N7O3/c1-18-4-5-23(17-37(18)31(40)19(2)41-3)27-25-13-15-34-29(32)28(25)38(36-27)24-10-8-21(9-11-24)30(39)35-26-16-22(12-14-33-26)20-6-7-20/h8-16,18-20,23H,4-7,17H2,1-3H3,(H2,32,34)(H,33,35,39)/t18-,19-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay...				US Patent US9834554 (2017) BindingDB Entry DOI: 10.7270/Q2K64MCV
					More data for this Ligand-Target Pair

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