Compile Data Set for Download or QSAR

Found 204 hits Enz. Inhib. hit(s) with all data for entry = 730   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288560 (4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C28H25F3N6O3/c29-28(30,31)18-5-12-33-19(15-18)35-23(38)17-3-1-16(2-4-17)20-21-22(32)34-13-14-37(21)24(36-20)26-6-9-27(10-7-26,11-8-26)25(39)40/h1-5,12-15H,6-11H2,(H2,32,34)(H,39,40)(H,33,35,38)	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	0.130	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288442 ((1S,3S)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...) Show SMILES CC(C)[C@@]1(CC[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C28H27F3N6O3/c1-15(2)27(26(39)40)9-7-18(14-27)24-36-21(22-23(32)34-11-12-37(22)24)16-3-5-17(6-4-16)25(38)35-20-13-19(8-10-33-20)28(29,30)31/h3-6,8,10-13,15,18H,7,9,14H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27-/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	0.160	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288448 (US10087188, Example 55 | {(1R,3R)-3-[8-amino- 1-(4...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC(O)=O)C1 |r| Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17-/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	0.160	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288562 (4-[8-amino-1-(2- fluoro-4-{[4- (trifluoromethyl) p...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C28H24F4N6O3/c29-18-13-15(23(39)36-19-14-16(3-10-34-19)28(30,31)32)1-2-17(18)20-21-22(33)35-11-12-38(21)24(37-20)26-4-7-27(8-5-26,9-6-26)25(40)41/h1-3,10-14H,4-9H2,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.160	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288528 ((1R,3R)-3-[8-amino- 1-(2-fluoro-4-{[4- (trifluorom...) Show SMILES C[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C27H24F4N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288447 (US10087188, Example 54 | {(1S,3R)-3-[8-amino- 1-(4...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H](CC(O)=O)C1 |r| Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17+/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	0.180	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288561 (4-(8-amino-1-{4-[(4- cyclopropylpyridin-2- yl)carb...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C3CC3)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C30H30N6O3/c31-25-24-23(19-3-5-20(6-4-19)26(37)34-22-17-21(7-14-32-22)18-1-2-18)35-27(36(24)16-15-33-25)29-8-11-30(12-9-29,13-10-29)28(38)39/h3-7,14-18H,1-2,8-13H2,(H2,31,33)(H,38,39)(H,32,34,37)	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	0.190	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288463 (4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)| Show InChI InChI=1S/C28H18F4N6O3/c29-12-7-9(23(39)36-13-8-10(3-4-34-13)28(30,31)32)1-2-11(12)20-21-22(33)35-5-6-38(21)24(37-20)26-14-17-15(26)19-16(26)18(14)27(17,19)25(40)41/h1-8,14-19H,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.200	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288461 (5-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CCC2)C(O)=O |(-3.42,.1,;-3.42,-1.44,;-4.75,-2.21,;-4.75,-3.75,;-3.42,-4.52,;-2.08,-3.75,;-.62,-4.22,;.29,-2.98,;-.62,-1.73,;-.22,-.24,;1.27,.16,;1.67,1.64,;.58,2.73,;-.91,2.33,;-1.31,.85,;.98,4.22,;-.11,5.31,;2.46,4.62,;2.86,6.11,;1.77,7.2,;2.17,8.68,;3.66,9.08,;4.75,7.99,;4.35,6.51,;1.08,9.77,;-.4,9.37,;1.48,11.26,;2.57,10.17,;-2.08,-2.21,;-.22,-5.71,;-1.31,-6.8,;-.91,-8.29,;.58,-8.68,;1.67,-7.59,;1.27,-6.11,;2.31,-8.29,;2.31,-6.75,;1.32,-5.71,;.18,-10.17,;-1.31,-10.57,;1.27,-11.26,)| Show InChI InChI=1S/C29H27F3N6O3/c30-29(31,32)19-6-13-34-20(16-19)36-24(39)18-4-2-17(3-5-18)21-22-23(33)35-14-15-38(22)25(37-21)27-7-1-8-28(11-9-27,12-10-27)26(40)41/h2-6,13-16H,1,7-12H2,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.230	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288524 ((1R,3R)-3-[8-amino- 1-(2-chloro-4-{[4- (trifluorom...) Show SMILES C[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2Cl)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C27H24ClF3N6O3/c1-25(6-7-26(2,13-25)24(39)40)23-36-19(20-21(32)34-9-10-37(20)23)16-4-3-14(11-17(16)28)22(38)35-18-12-15(5-8-33-18)27(29,30)31/h3-5,8-12H,6-7,13H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t25-,26-/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	0.25	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288443 (US10087188, Example 50 | {(1R,3S)-3-[8-amino- 1-(4...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@@H](CC(O)=O)C1 |r| Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17+/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	0.260	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288508 ((1S,3R)-3-[8-amino-1- (2-fluoro-6-methoxy- 4-{[4- ...) Show SMILES COc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r,wU:12.12,15.17,wD:15.16,(1.96,-3.6,;2.36,-2.11,;1.27,-1.02,;1.67,.47,;.58,1.56,;-.91,1.16,;-1.31,-.33,;-2.8,.07,;-.22,-1.42,;-.62,-2.91,;.29,-4.15,;-.62,-5.4,;.15,-6.73,;-.75,-7.98,;.15,-9.22,;1.62,-8.75,;2.39,-10.08,;3.16,-8.75,;3.93,-10.08,;3.93,-7.41,;1.62,-7.21,;3.16,-7.21,;2.39,-5.87,;-2.08,-4.92,;-3.42,-5.69,;-4.75,-4.92,;-4.75,-3.38,;-3.42,-2.61,;-3.42,-1.07,;-2.08,-3.38,;.98,3.04,;-.11,4.13,;2.46,3.44,;2.86,4.93,;1.77,6.02,;2.17,7.51,;3.66,7.9,;4.75,6.82,;4.35,5.33,;1.08,8.59,;-.4,8.2,;1.48,10.08,;-.01,9.68,)| Show InChI InChI=1S/C29H28F4N6O4/c1-27(2)16(5-7-28(27,3)26(41)42)24-38-21(22-23(34)36-9-10-39(22)24)20-17(30)11-14(12-18(20)43-4)25(40)37-19-13-15(6-8-35-19)29(31,32)33/h6,8-13,16H,5,7H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t16-,28+/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	0.260	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288416 (US10087188, Example 21) Show SMILES CC1(CCC(C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O Show InChI InChI=1S/C27H25F3N6O3/c1-25(8-9-26(2,14-25)24(38)39)23-35-19(20-21(31)33-11-12-36(20)23)15-3-5-16(6-4-15)22(37)34-18-13-17(7-10-32-18)27(28,29)30/h3-7,10-13H,8-9,14H2,1-2H3,(H2,31,33)(H,38,39)(H,32,34,37)	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	0.270	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288549 ((1R,3S)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...) Show SMILES C[C@]1(CCC[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C27H25F3N6O3/c1-26(25(38)39)9-2-3-17(14-26)23-35-20(21-22(31)33-11-12-36(21)23)15-4-6-16(7-5-15)24(37)34-19-13-18(8-10-32-19)27(28,29)30/h4-8,10-13,17H,2-3,9,14H2,1H3,(H2,31,33)(H,38,39)(H,32,34,37)/t17-,26+/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	0.280	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288444 (US10087188, Example 51 | {(1S,3S)-3-[8-amino- 1-(4...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1CC[C@H](CC(O)=O)C1 |r| Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-7-8-31-19(13-18)33-25(38)16-5-3-15(4-6-16)21-22-23(30)32-9-10-35(22)24(34-21)17-2-1-14(11-17)12-20(36)37/h3-10,13-14,17H,1-2,11-12H2,(H2,30,32)(H,36,37)(H,31,33,38)/t14-,17-/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	0.290	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288563 (4-[8-amino-1-(2- methoxy-4-{[4- (trifluoromethyl) ...) Show SMILES COc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C29H27F3N6O4/c1-42-19-14-16(24(39)36-20-15-17(4-11-34-20)29(30,31)32)2-3-18(19)21-22-23(33)35-12-13-38(22)25(37-21)27-5-8-28(9-6-27,10-7-27)26(40)41/h2-4,11-15H,5-10H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.290	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288518 ((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O |r| Show InChI InChI=1S/C26H21F3N6O3/c27-26(28,29)15-5-6-31-18(11-15)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-7-8-35(21)23(34-20)14-9-16-17(10-14)19(16)25(37)38/h1-8,11,14,16-17,19H,9-10H2,(H2,30,32)(H,37,38)(H,31,33,36)/t14-,16-,17+,19+	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	0.340	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288529 ((1R,3R)-3-[8-amino- 1-(4-{[4- (trifluoromethyl) py...) Show SMILES C[C@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C28H27F3N6O3/c1-26(9-3-10-27(2,15-26)25(39)40)24-36-20(21-22(32)34-12-13-37(21)24)16-4-6-17(7-5-16)23(38)35-19-14-18(8-11-33-19)28(29,30)31/h4-8,11-14H,3,9-10,15H2,1-2H3,(H2,32,34)(H,39,40)(H,33,35,38)/t26-,27-/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	0.340	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288564 (4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...) Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C30H29F3N6O4/c1-2-43-20-15-17(25(40)37-21-16-18(5-12-35-21)30(31,32)33)3-4-19(20)22-23-24(34)36-13-14-39(23)26(38-22)28-6-9-29(10-7-28,11-8-28)27(41)42/h3-5,12-16H,2,6-11H2,1H3,(H2,34,36)(H,41,42)(H,35,37,40)	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	0.340	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288462 ((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...) Show SMILES CC1(C)[C@@H](CC[C@]1(C)C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C28H27F3N6O3/c1-26(2)18(8-10-27(26,3)25(39)40)23-36-20(21-22(32)34-12-13-37(21)23)15-4-6-16(7-5-15)24(38)35-19-14-17(9-11-33-19)28(29,30)31/h4-7,9,11-14,18H,8,10H2,1-3H3,(H2,32,34)(H,39,40)(H,33,35,38)/t18-,27+/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	0.370	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288567 (US10087188, Example 175) Show SMILES C[C@H]1CO[C@H](CN1C(=O)C12CC(C1)(C2)C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI InChI=1S/C31H28F3N7O5/c1-16-12-46-20(11-41(16)27(43)29-13-30(14-29,15-29)28(44)45)25-39-22(23-24(35)37-8-9-40(23)25)17-2-4-18(5-3-17)26(42)38-21-10-19(6-7-36-21)31(32,33)34/h2-10,16,20H,11-15H2,1H3,(H2,35,37)(H,44,45)(H,36,38,42)/t16-,20+,29?,30?/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	0.370	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288514 ((1S,3R)-3-(8-amino-1- {4-[(4- cyclopropylpyridin-2...) Show SMILES CCOc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C1CC1 |r,wU:13.13,16.18,wD:16.17,(4.24,-.22,;3.85,-1.71,;2.36,-2.11,;1.27,-1.02,;1.67,.47,;.58,1.56,;-.91,1.16,;-1.31,-.33,;-2.8,-.73,;-.22,-1.42,;-.62,-2.91,;.29,-4.15,;-.62,-5.4,;.15,-6.73,;-.75,-7.98,;.15,-9.22,;1.62,-8.75,;2.39,-10.08,;3.16,-8.75,;3.93,-7.41,;3.93,-10.08,;1.62,-7.21,;3.16,-7.21,;2.39,-5.87,;-2.08,-4.92,;-3.42,-5.69,;-4.75,-4.92,;-4.75,-3.38,;-3.42,-2.61,;-3.42,-1.07,;-2.08,-3.38,;.98,3.04,;-.11,4.13,;2.46,3.44,;2.86,4.93,;1.77,6.02,;2.17,7.51,;3.66,7.9,;4.75,6.82,;4.35,5.33,;1.08,8.59,;.69,10.08,;-.4,8.99,)| Show InChI InChI=1S/C32H35FN6O4/c1-5-43-22-15-19(29(40)37-23-16-18(9-11-35-23)17-6-7-17)14-21(33)24(22)25-26-27(34)36-12-13-39(26)28(38-25)20-8-10-32(4,30(41)42)31(20,2)3/h9,11-17,20H,5-8,10H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t20-,32+/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	0.370	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288532 ((1R,3r,5S,6s)-3-[8- amino-1-(4-{[4- (trifluorometh...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@H]2C(O)=O |r| Show InChI InChI=1S/C26H21F3N6O3/c27-26(28,29)15-5-6-31-18(11-15)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-7-8-35(21)23(34-20)14-9-16-17(10-14)19(16)25(37)38/h1-8,11,14,16-17,19H,9-10H2,(H2,30,32)(H,37,38)(H,31,33,36)/t14-,16+,17-,19+	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	0.380	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288543 (4-[8-amino-1-(2- chloro-4-{[4- (trifluoromethyl) p...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3Cl)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C28H24ClF3N6O3/c29-18-13-15(23(39)36-19-14-16(3-10-34-19)28(30,31)32)1-2-17(18)20-21-22(33)35-11-12-38(21)24(37-20)26-4-7-27(8-5-26,9-6-26)25(40)41/h1-3,10-14H,4-9H2,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.380	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288355 ((1S,3R)-3-[8- amino-1-(2- fluoro-4-{[4- (trifluoro...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)C(O)=O |r| Show InChI InChI=1S/C26H22F4N6O3/c27-18-11-14(24(37)34-19-12-16(6-7-32-19)26(28,29)30)4-5-17(18)20-21-22(31)33-8-9-36(21)23(35-20)13-2-1-3-15(10-13)25(38)39/h4-9,11-13,15H,1-3,10H2,(H2,31,33)(H,38,39)(H,32,34,37)/t13-,15+/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	0.390	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288429 (3-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CC(C1)(C2)C(O)=O Show InChI InChI=1S/C25H19F3N6O3/c26-25(27,28)15-5-6-30-16(9-15)32-20(35)14-3-1-13(2-4-14)17-18-19(29)31-7-8-34(18)21(33-17)23-10-24(11-23,12-23)22(36)37/h1-9H,10-12H2,(H2,29,31)(H,36,37)(H,30,32,35)	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	0.390	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288460 (5-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...) Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CCC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F |(3.05,-3.51,;1.96,-2.42,;2.36,-.93,;1.27,.16,;1.67,1.64,;.58,2.73,;-.91,2.33,;-1.31,.85,;-.22,-.24,;-.62,-1.73,;.29,-2.98,;-.62,-4.22,;-2.08,-3.75,;-3.42,-4.52,;-4.75,-3.75,;-4.75,-2.21,;-3.42,-1.44,;-3.42,.1,;-2.08,-2.21,;-.22,-5.71,;-1.31,-6.8,;-.91,-8.29,;.58,-8.68,;1.67,-7.59,;1.27,-6.11,;2.31,-8.29,;2.31,-6.75,;1.32,-5.71,;.18,-10.17,;-1.31,-10.57,;1.27,-11.26,;.98,4.22,;-.11,5.31,;2.46,4.62,;2.86,6.11,;1.77,7.2,;2.17,8.68,;3.66,9.08,;4.75,7.99,;4.35,6.51,;1.08,9.77,;-.4,9.37,;1.48,11.26,;2.57,10.17,)| Show InChI InChI=1S/C31H31F3N6O4/c1-2-44-21-16-18(26(41)38-22-17-19(6-13-36-22)31(32,33)34)4-5-20(21)23-24-25(35)37-14-15-40(24)27(39-23)29-7-3-8-30(11-9-29,12-10-29)28(42)43/h4-6,13-17H,2-3,7-12H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)	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	0.390	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM255336 (US10087188, Example 43 | US9481682, 86) Show SMILES CC(C)(N1C[C@@H]2CC[C@H](CN2C(=O)C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C31H31F3N8O4/c1-30(2,29(45)46)40-15-21-8-7-19(14-42(21)23(43)16-40)27-39-24(25-26(35)37-11-12-41(25)27)17-3-5-18(6-4-17)28(44)38-22-13-20(9-10-36-22)31(32,33)34/h3-6,9-13,19,21H,7-8,14-16H2,1-2H3,(H2,35,37)(H,45,46)(H,36,38,44)/t19-,21+/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	0.410	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288469 (4-(8-amino-1-(4-((4- cyanopyridin-2- yl)carbamoyl)...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C#N)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)| Show InChI InChI=1S/C28H18FN7O3/c29-13-8-11(24(37)34-14-7-10(9-30)3-4-32-14)1-2-12(13)21-22-23(31)33-5-6-36(22)25(35-21)27-15-18-16(27)20-17(27)19(15)28(18,20)26(38)39/h1-8,15-20H,(H2,31,33)(H,38,39)(H,32,34,37)	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	0.410	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288553 (4-[8-amino-1-(2- hydroxy-4-{[4- (trifluoromethyl) ...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3O)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C28H25F3N6O4/c29-28(30,31)16-3-10-33-19(14-16)35-23(39)15-1-2-17(18(38)13-15)20-21-22(32)34-11-12-37(21)24(36-20)26-4-7-27(8-5-26,9-6-26)25(40)41/h1-3,10-14,38H,4-9H2,(H2,32,34)(H,40,41)(H,33,35,39)	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	0.410	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288589 (US10087188, Example 200 | trans-4-{(2R,5S)-2-[8-am...) Show SMILES C[C@H]1CO[C@H](CN1[C@H]1CC[C@@](C)(CC1)C(O)=O)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)ncc(Cl)n12 |r,wU:4.18,7.7,1.0,10.11,wD:10.15,(-1,-10.1,;-1.4,-8.61,;-2.89,-8.21,;-3.29,-6.72,;-2.2,-5.63,;-.71,-6.03,;-.31,-7.52,;1.18,-7.92,;2.27,-6.83,;3.75,-7.23,;4.15,-8.72,;5.24,-7.63,;3.06,-9.81,;1.57,-9.41,;5.64,-9.12,;6.73,-8.03,;6.04,-10.6,;-2.6,-4.15,;-1.69,-2.9,;-2.6,-1.66,;-2.05,.48,;-.57,.88,;-.17,2.37,;-1.26,3.46,;-2.74,3.06,;-3.14,1.57,;-4.63,1.17,;-.86,4.94,;-1.95,6.03,;.63,5.34,;1.03,6.83,;2.52,7.23,;2.91,8.72,;1.83,9.81,;.34,9.41,;-.06,7.92,;4.4,9.12,;4.8,10.6,;5.49,8.03,;5.89,9.51,;-4.06,-2.13,;-5.39,-1.36,;-5.39,.18,;-6.73,-2.13,;-6.73,-3.67,;-5.39,-4.44,;-5.39,-5.98,;-4.06,-3.67,)| Show InChI InChI=1S/C32H32ClF4N7O4/c1-16-15-48-22(14-43(16)19-5-8-31(2,9-6-19)30(46)47)28-42-25(26-27(38)40-13-23(33)44(26)28)20-4-3-17(11-21(20)34)29(45)41-24-12-18(7-10-39-24)32(35,36)37/h3-4,7,10-13,16,19,22H,5-6,8-9,14-15H2,1-2H3,(H2,38,40)(H,46,47)(H,39,41,45)/t16-,19-,22+,31-/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	0.420	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288527 ((1R,3R,5S,6r)-3-[8- amino-1-(2-ethoxy-4- {[4- (tri...) Show SMILES CCOc1cc(ccc1-c1nc([C@H]2C[C@H]3[C@@H](C2)[C@@H]3C(O)=O)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C28H25F3N6O4/c1-2-41-19-11-13(26(38)35-20-12-15(5-6-33-20)28(29,30)31)3-4-16(19)22-23-24(32)34-7-8-37(23)25(36-22)14-9-17-18(10-14)21(17)27(39)40/h3-8,11-12,14,17-18,21H,2,9-10H2,1H3,(H2,32,34)(H,39,40)(H,33,35,38)/t14-,17-,18+,21+	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	0.430	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288477 ((1S,3R)-3-[8-amino-1- (2-ethoxy-4-{[4- (trifluorom...) Show SMILES CCOc1cc(ccc1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C30H31F3N6O4/c1-5-43-20-14-16(26(40)37-21-15-17(9-11-35-21)30(31,32)33)6-7-18(20)22-23-24(34)36-12-13-39(23)25(38-22)19-8-10-29(4,27(41)42)28(19,2)3/h6-7,9,11-15,19H,5,8,10H2,1-4H3,(H2,34,36)(H,41,42)(H,35,37,40)/t19-,29+/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	0.450	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288459 (4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...) Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1(F)F)(C(O)=O)C(F)(F)C2)C(=O)Nc1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C30H25F7N6O4/c1-2-47-18-11-15(23(44)41-19-12-16(5-8-39-19)30(35,36)37)3-4-17(18)20-21-22(38)40-9-10-43(21)24(42-20)26-6-7-27(25(45)46,14-28(26,31)32)29(33,34)13-26/h3-5,8-12H,2,6-7,13-14H2,1H3,(H2,38,40)(H,45,46)(H,39,41,44)	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288519 ((1S,3S)-3-[8-amino-1- (2-ethoxy-6-fluoro-4- {[4- (...) Show SMILES CCOc1cc(cc(F)c1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@](C)(C1)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F |r,wU:24.30,20.23,wD:24.27,(4.71,-3.47,;3.63,-2.38,;2.14,-2.78,;1.05,-1.69,;1.45,-.2,;.36,.89,;-1.13,.49,;-1.53,-1,;-3.02,-1.4,;-.44,-2.09,;-.84,-3.57,;.07,-4.82,;-.84,-6.07,;-2.3,-5.59,;-3.64,-6.36,;-4.97,-5.59,;-4.97,-4.05,;-3.64,-3.28,;-3.64,-1.74,;-2.3,-4.05,;-.07,-7.4,;-1.61,-7.4,;-.07,-8.94,;1.4,-9.42,;2.3,-8.17,;3.64,-8.94,;1.4,-6.92,;3.64,-7.4,;4.97,-8.17,;3.64,-5.86,;.76,2.38,;-.33,3.47,;2.24,2.77,;2.64,4.26,;1.55,5.35,;1.95,6.84,;3.44,7.24,;4.53,6.15,;4.13,4.66,;.86,7.93,;-.62,7.53,;1.26,9.42,;-.23,9.02,)| Show InChI InChI=1S/C29H28F4N6O4/c1-4-43-18-12-15(24(40)37-19-13-16(5-8-35-19)29(31,32)33)11-17(30)20(18)21-22-23(34)36-9-10-39(22)25(38-21)27(2)6-7-28(3,14-27)26(41)42/h5,8-13H,4,6-7,14H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40)/t27-,28-/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	0.470	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288506 ((1S,3R)-3-[8-amino-1- (2-ethoxy-6-fluoro-4- {[4- (...) Show SMILES CCOc1cc(cc(F)c1-c1nc([C@@H]2CC[C@](C)(C(O)=O)C2(C)C)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r,wU:13.13,16.18,wD:16.17,(3.05,-4.69,;1.96,-3.6,;2.36,-2.11,;1.27,-1.02,;1.67,.47,;.58,1.56,;-.91,1.16,;-1.31,-.33,;-2.8,.07,;-.22,-1.42,;-.62,-2.91,;.29,-4.15,;-.62,-5.4,;.15,-6.73,;-.75,-7.98,;.15,-9.22,;1.62,-8.75,;2.39,-10.08,;3.16,-8.75,;3.93,-10.08,;3.93,-7.41,;1.62,-7.21,;3.16,-7.21,;2.39,-5.87,;-2.08,-4.92,;-3.42,-5.69,;-4.75,-4.92,;-4.75,-3.38,;-3.42,-2.61,;-3.42,-1.07,;-2.08,-3.38,;.98,3.04,;-.11,4.13,;2.46,3.44,;2.86,4.93,;1.77,6.02,;2.17,7.51,;3.66,7.9,;4.75,6.82,;4.35,5.33,;1.08,8.59,;-.4,8.2,;1.48,10.08,;-.01,9.68,)| Show InChI InChI=1S/C30H30F4N6O4/c1-5-44-19-13-15(26(41)38-20-14-16(7-9-36-20)30(32,33)34)12-18(31)21(19)22-23-24(35)37-10-11-40(23)25(39-22)17-6-8-29(4,27(42)43)28(17,2)3/h7,9-14,17H,5-6,8H2,1-4H3,(H2,35,37)(H,42,43)(H,36,38,41)/t17-,29+/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	0.480	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288568 (US10087188, Example 176) Show SMILES CC1(CCC(CC1)N1CCO[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r,wU:11.14,(5.24,-7.3,;4.15,-8.39,;3.06,-9.48,;1.57,-9.08,;1.18,-7.59,;2.27,-6.51,;3.75,-6.9,;-.31,-7.2,;-1.4,-8.29,;-2.89,-7.89,;-3.29,-6.4,;-2.2,-5.31,;-.71,-5.71,;-2.6,-3.82,;-1.69,-2.58,;-2.6,-1.33,;-2.2,.16,;-3.29,1.25,;-2.89,2.73,;-1.4,3.13,;-.31,2.04,;-.71,.56,;-1,4.62,;-2.09,5.71,;.49,5.02,;.88,6.51,;2.37,6.9,;2.77,8.39,;1.68,9.48,;.19,9.08,;-.2,7.59,;4.26,8.79,;5.35,7.7,;4.66,10.28,;5.75,9.19,;-4.06,-1.81,;-5.39,-1.04,;-5.39,.5,;-6.73,-1.81,;-6.73,-3.35,;-5.39,-4.12,;-4.06,-3.35,;5.64,-8.79,;6.73,-7.7,;6.04,-10.28,)| Show InChI InChI=1S/C31H32F3N7O4/c1-30(29(43)44)9-6-21(7-10-30)40-14-15-45-22(17-40)27-39-24(25-26(35)37-12-13-41(25)27)18-2-4-19(5-3-18)28(42)38-23-16-20(8-11-36-23)31(32,33)34/h2-5,8,11-13,16,21-22H,6-7,9-10,14-15,17H2,1H3,(H2,35,37)(H,43,44)(H,36,38,42)/t21?,22-,30?/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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288526 (4-[8-amino-1-(2- fluoro-4-{[4- (trifluoromethyl) p...) Show SMILES CC1(CCC(C)(CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |(2.07,-9.08,;.58,-8.68,;-.91,-8.29,;-1.31,-6.8,;-.22,-5.71,;-1.71,-5.31,;1.27,-6.11,;1.67,-7.59,;-.62,-4.22,;.29,-2.98,;-.62,-1.73,;-.22,-.24,;-1.31,.85,;-.91,2.33,;.58,2.73,;1.67,1.64,;1.27,.16,;2.36,-.93,;.98,4.22,;-.11,5.31,;2.46,4.62,;2.86,6.11,;1.77,7.2,;2.17,8.68,;3.66,9.08,;4.75,7.99,;4.35,6.51,;1.08,9.77,;-.4,9.37,;1.48,11.26,;-.01,10.86,;-2.08,-2.21,;-3.42,-1.44,;-3.42,.1,;-4.75,-2.21,;-4.75,-3.75,;-3.42,-4.52,;-2.08,-3.75,;.98,-10.17,;2.46,-10.57,;-.11,-11.26,)| Show InChI InChI=1S/C28H26F4N6O3/c1-26(6-8-27(2,9-7-26)25(40)41)24-37-20(21-22(33)35-11-12-38(21)24)17-4-3-15(13-18(17)29)23(39)36-19-14-16(5-10-34-19)28(30,31)32/h3-5,10-14H,6-9H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.5	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288308 (US10087188, Example 1 | US10087188, Example 6) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)C(O)=O |r| Show InChI InChI=1S/C26H23F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h4-11,13,16-17H,1-3,12H2,(H2,30,32)(H,37,38)(H,31,33,36)/t16-,17+/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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288485 ((1S,3S)-3-[8-amino-1- (2-chloro-4-{[4- (trifluorom...) Show SMILES CC(C)[C@@]1(CC[C@@H](C1)c1nc(-c2ccc(cc2Cl)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r| Show InChI InChI=1S/C28H26ClF3N6O3/c1-14(2)27(26(40)41)7-5-16(13-27)24-37-21(22-23(33)35-9-10-38(22)24)18-4-3-15(11-19(18)29)25(39)36-20-12-17(6-8-34-20)28(30,31)32/h3-4,6,8-12,14,16H,5,7,13H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t16-,27-/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	0.510	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288486 (6-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...) Show SMILES CCOc1cc(ccc1-c1nc(C2CC3(CC(C3)C(O)=O)C2)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |(2.65,-2.91,;1.56,-1.82,;1.96,-.33,;.87,.76,;1.27,2.25,;.18,3.34,;-1.31,2.94,;-1.71,1.45,;-.62,.36,;-1.01,-1.13,;-.11,-2.37,;-1.01,-3.62,;-.62,-5.11,;-1.39,-6.44,;-.05,-7.21,;-.82,-8.54,;.51,-9.31,;1.28,-7.98,;.91,-10.8,;2.4,-11.2,;-.18,-11.89,;.72,-5.88,;-2.48,-3.14,;-3.81,-3.91,;-5.15,-3.14,;-5.15,-1.6,;-3.81,-.83,;-3.81,.71,;-2.48,-1.6,;.58,4.82,;-.51,5.91,;2.07,5.22,;2.84,6.56,;2.07,7.89,;2.84,9.22,;4.38,9.22,;5.15,7.89,;4.38,6.56,;2.07,10.56,;.53,10.56,;2.84,11.89,;3.61,10.56,)| Show InChI InChI=1S/C29H27F3N6O4/c1-2-42-20-9-15(26(39)36-21-10-18(5-6-34-21)29(30,31)32)3-4-19(20)22-23-24(33)35-7-8-38(23)25(37-22)16-11-28(12-16)13-17(14-28)27(40)41/h3-10,16-17H,2,11-14H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39)	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288449 ((1R,2R,5R,6S)-2-[8- amino-1-(4-{[4- (trifluorometh...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H]2[C@H]1[C@H]2C(O)=O |r| Show InChI InChI=1S/C26H21F3N6O3/c27-26(28,29)14-7-8-31-17(11-14)33-24(36)13-3-1-12(2-4-13)20-21-22(30)32-9-10-35(21)23(34-20)16-6-5-15-18(16)19(15)25(37)38/h1-4,7-11,15-16,18-19H,5-6H2,(H2,30,32)(H,37,38)(H,31,33,36)/t15-,16-,18-,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	0.520	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288496 (4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...) Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(C2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C29H27F3N6O4/c1-2-42-19-13-16(24(39)36-20-14-17(5-10-34-20)29(30,31)32)3-4-18(19)21-22-23(33)35-11-12-38(22)25(37-21)27-6-8-28(15-27,9-7-27)26(40)41/h3-5,10-14H,2,6-9,15H2,1H3,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.520	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288467 (4-(8-amino-1-(4-((4- cyclopropylpyridin-2- yl)carb...) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C3CC3)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.18,2.33,;-5.58,.84,;-7.09,.52,;-7.56,-.95,;-6.53,-2.09,;-5.03,-1.77,;-3.78,-2.68,;-2.53,-1.77,;-3.01,-.31,;-2.24,1.03,;-3.01,2.36,;-2.24,3.69,;-.7,3.69,;.07,2.36,;-.7,1.03,;.07,-.31,;.07,5.03,;-.7,6.36,;1.61,5.03,;2.38,6.36,;3.92,6.36,;4.69,7.7,;3.92,9.03,;2.38,9.03,;1.61,7.7,;6.23,7.7,;7.56,6.93,;7.56,8.47,;-4.55,-.31,;-3.78,-4.22,;-2.29,-4.61,;-1.52,-5.95,;-3.01,-5.55,;-4.34,-6.32,;-5.11,-4.99,;-3.63,-5.38,;-2.86,-6.72,;-2.86,-8.26,;-4.19,-9.03,;-1.53,-9.03,)| Show InChI InChI=1S/C30H23FN6O3/c31-15-9-13(26(38)35-16-10-12(5-6-33-16)11-1-2-11)3-4-14(15)23-24-25(32)34-7-8-37(24)27(36-23)29-17-20-18(29)22-19(29)21(17)30(20,22)28(39)40/h3-11,17-22H,1-2H2,(H2,32,34)(H,39,40)(H,33,35,38)	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	0.540	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288493 (5-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...) Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(C1CC21)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C31H29F3N6O4/c1-2-44-21-13-16(26(41)38-22-14-17(5-10-36-22)31(32,33)34)3-4-18(21)23-24-25(35)37-11-12-40(24)27(39-23)29-6-8-30(9-7-29,28(42)43)20-15-19(20)29/h3-5,10-14,19-20H,2,6-9,15H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)	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	0.540	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288418 (US10087188, Example 23) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)-c1cccc(c1)C(O)=O Show InChI InChI=1S/C26H17F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h1-13H,(H2,30,32)(H,37,38)(H,31,33,36)	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	0.560	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288468 (4-(8-amino-1-(2- methoxy-4-((4- (trifluoromethyl) ...) Show SMILES COc1cc(ccc1-c1nc(n2ccnc(N)c12)C12C3C4C1C1C2C3C41C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F |(1.51,-.31,;-.03,-.31,;-.8,1.03,;-.03,2.36,;-.8,3.69,;-2.34,3.69,;-3.11,2.36,;-2.34,1.03,;-3.11,-.31,;-2.64,-1.77,;-3.88,-2.68,;-5.13,-1.77,;-6.64,-2.09,;-7.67,-.95,;-7.19,.52,;-5.68,.84,;-5.29,2.33,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,)| Show InChI InChI=1S/C29H21F3N6O4/c1-42-13-8-10(24(39)36-14-9-11(4-5-34-14)29(30,31)32)2-3-12(13)21-22-23(33)35-6-7-38(22)25(37-21)27-15-18-16(27)20-17(27)19(15)28(18,20)26(40)41/h2-9,15-20H,1H3,(H2,33,35)(H,40,41)(H,34,36,39)	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	0.560	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288541 (4-[8-amino-1-(2- ethoxy-5-fluoro-4-{[4- (trifluoro...) Show SMILES CCOc1cc(C(=O)Nc2cc(ccn2)C(F)(F)F)c(F)cc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O Show InChI InChI=1S/C30H28F4N6O4/c1-2-44-20-15-17(25(41)38-21-13-16(3-10-36-21)30(32,33)34)19(31)14-18(20)22-23-24(35)37-11-12-40(23)26(39-22)28-4-7-29(8-5-28,9-6-28)27(42)43/h3,10-15H,2,4-9H2,1H3,(H2,35,37)(H,42,43)(H,36,38,41)	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	0.560	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288582 (US10087188, Example 193 | trans-4-{(2R,5S)-2-[8-am...) Show SMILES C[C@H]1CO[C@H](CN1[C@H]1CC[C@@](C)(CC1)C(O)=O)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r,wU:4.18,7.7,1.0,10.11,wD:10.15,(-1,-10.08,;-1.4,-8.59,;-2.89,-8.19,;-3.29,-6.71,;-2.2,-5.62,;-.71,-6.02,;-.31,-7.5,;1.18,-7.9,;2.27,-6.81,;3.75,-7.21,;4.15,-8.7,;5.24,-7.61,;3.06,-9.79,;1.57,-9.39,;5.64,-9.1,;6.73,-8.01,;6.04,-10.58,;-2.6,-4.13,;-1.69,-2.88,;-2.6,-1.64,;-2.16,.46,;-.67,.86,;-.28,2.35,;-1.36,3.44,;-2.85,3.04,;-3.25,1.55,;-4.74,1.15,;-.97,4.93,;-2.05,6.02,;.52,5.32,;.92,6.81,;2.41,7.21,;2.81,8.7,;1.72,9.79,;.23,9.39,;-.17,7.9,;4.29,9.1,;5.38,8.01,;4.69,10.58,;5.78,9.5,;-4.06,-2.11,;-5.39,-1.34,;-5.39,.2,;-6.73,-2.11,;-6.73,-3.65,;-5.39,-4.42,;-4.06,-3.65,)| Show InChI InChI=1S/C32H33F4N7O4/c1-17-16-47-23(15-43(17)20-5-8-31(2,9-6-20)30(45)46)28-41-25(26-27(37)39-11-12-42(26)28)21-4-3-18(13-22(21)33)29(44)40-24-14-19(7-10-38-24)32(34,35)36/h3-4,7,10-14,17,20,23H,5-6,8-9,15-16H2,1-2H3,(H2,37,39)(H,45,46)(H,38,40,44)/t17-,20-,23+,31-/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	0.560	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM288516 ((1S,3S)-3-(8-amino-1- {4-[(4- cyclopropylpyridin-2...) Show SMILES CCOc1cc(cc(F)c1-c1nc(n2ccnc(N)c12)[C@@]1(C)CC[C@@](C)(C1)C(O)=O)C(=O)Nc1cc(ccn1)C1CC1 |r,wU:24.30,20.23,wD:24.27,(4.71,-3.47,;3.63,-2.38,;2.14,-2.78,;1.05,-1.69,;1.45,-.2,;.36,.89,;-1.13,.49,;-1.53,-1,;-3.02,-1.4,;-.44,-2.09,;-.84,-3.57,;.07,-4.82,;-.84,-6.07,;-2.3,-5.59,;-3.64,-6.36,;-4.97,-5.59,;-4.97,-4.05,;-3.64,-3.28,;-3.64,-1.74,;-2.3,-4.05,;-.07,-7.4,;-1.61,-7.4,;-.07,-8.94,;1.4,-9.42,;2.3,-8.17,;3.64,-8.94,;1.4,-6.92,;3.64,-7.4,;4.97,-8.17,;3.64,-5.86,;.76,2.38,;-.33,3.47,;2.24,2.77,;2.64,4.26,;1.55,5.35,;1.95,6.84,;3.44,7.24,;4.53,6.15,;4.13,4.66,;.86,7.93,;.46,9.42,;-.62,8.33,)| Show InChI InChI=1S/C31H33FN6O4/c1-4-42-21-14-19(27(39)36-22-15-18(7-10-34-22)17-5-6-17)13-20(32)23(21)24-25-26(33)35-11-12-38(25)28(37-24)30(2)8-9-31(3,16-30)29(40)41/h7,10-15,17H,4-6,8-9,16H2,1-3H3,(H2,33,35)(H,40,41)(H,34,36,39)/t30-,31-/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	0.570	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 US10087188 (2018) BindingDB Entry DOI: 10.7270/Q2GF0WJC
					More data for this Ligand-Target Pair

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