Compile Data Set for Download or QSAR

Found 871 hits with Last Name = 'disalvo' and Initial = 'd'   

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
Pantetheinase (Homo sapiens (Human))	BDBM408834 (US10364255, Ex. 25) Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1=O)c1cnc2NC3(CC3)CCOc2c1 |r| Show InChI InChI=1S/C19H24N4O3/c24-16-2-1-7-23(16)14-3-8-22(12-14)18(25)13-10-15-17(20-11-13)21-19(4-5-19)6-9-26-15/h10-11,14H,1-9,12H2,(H,20,21)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408835 (US10364255, Ex. 26) Show SMILES O=C(N1CC[C@@H](C1)N1CCOC1=O)c1cnc2NC3(CC3)CCOc2c1 |r| Show InChI InChI=1S/C18H22N4O4/c23-16(21-5-1-13(11-21)22-6-8-26-17(22)24)12-9-14-15(19-10-12)20-18(2-3-18)4-7-25-14/h9-10,13H,1-8,11H2,(H,19,20)/t13-/m0/s1	PDB UniProtKB/SwissProt 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
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303609 (US10138229, Example 121 | US10875852, Example 121) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cn1)[C@H]1C[C@]2(C1)CCCN(C2)C(=O)C=C |r,wU:22.24,24.29,wD:24.34,(-4.74,1.91,;-4.74,.37,;-6.08,-.4,;-3.41,-.4,;-3.41,-1.94,;-4.74,-2.71,;-1.94,-2.42,;-1.04,-1.17,;-1.94,.07,;-1.54,1.56,;-2.63,2.65,;-2.24,4.14,;-.75,4.53,;-.35,6.02,;1.14,6.42,;2.23,5.33,;3.71,5.73,;4.11,7.22,;3.02,8.31,;1.54,7.91,;.34,3.45,;-.06,1.96,;-1.17,-3.75,;.31,-4.15,;-.08,-5.64,;-1.57,-5.24,;-.85,-6.97,;-.08,-8.31,;1.46,-8.31,;2.23,-6.97,;1.46,-5.64,;3.77,-6.97,;4.54,-8.31,;4.54,-5.64,;6.08,-5.64,)| Show InChI InChI=1S/C26H28N6O3/c1-2-21(33)31-12-6-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18/h2-5,7-10,15,17H,1,6,11-14,16,27H2,(H2,28,34)/t17-,26-	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
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50508208 (CHEMBL4457209) Show SMILES CCC(NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...				Bioorg Med Chem Lett 29: 441-448 (2019) Article DOI: 10.1016/j.bmcl.2018.12.024 BindingDB Entry DOI: 10.7270/Q2P55RT9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50508174 (CHEMBL4464625) Show SMILES CC[C@H](NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...				Bioorg Med Chem Lett 29: 441-448 (2019) Article DOI: 10.1016/j.bmcl.2018.12.024 BindingDB Entry DOI: 10.7270/Q2P55RT9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303609 (US10138229, Example 121 | US10875852, Example 121) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cn1)[C@H]1C[C@]2(C1)CCCN(C2)C(=O)C=C |r,wU:22.24,24.29,wD:24.34,(-4.74,1.91,;-4.74,.37,;-6.08,-.4,;-3.41,-.4,;-3.41,-1.94,;-4.74,-2.71,;-1.94,-2.42,;-1.04,-1.17,;-1.94,.07,;-1.54,1.56,;-2.63,2.65,;-2.24,4.14,;-.75,4.53,;-.35,6.02,;1.14,6.42,;2.23,5.33,;3.71,5.73,;4.11,7.22,;3.02,8.31,;1.54,7.91,;.34,3.45,;-.06,1.96,;-1.17,-3.75,;.31,-4.15,;-.08,-5.64,;-1.57,-5.24,;-.85,-6.97,;-.08,-8.31,;1.46,-8.31,;2.23,-6.97,;1.46,-5.64,;3.77,-6.97,;4.54,-8.31,;4.54,-5.64,;6.08,-5.64,)| Show InChI InChI=1S/C26H28N6O3/c1-2-21(33)31-12-6-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18/h2-5,7-10,15,17H,1,6,11-14,16,27H2,(H2,28,34)/t17-,26-	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
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408845 (US10364255, Ex. 37) Show SMILES CN([C@H]1CCN(C1)C(=O)c1cnc2NC3(CC3)CCOc2c1)C(C)=O |r| Show InChI InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1	PDB UniProtKB/SwissProt 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
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50508174 (CHEMBL4464625) Show SMILES CC[C@H](NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O |r| Show InChI InChI=1S/C22H20FN5O3S/c1-3-19(14-8-9-25-21(10-14)32(2,30)31)27-22(29)18-11-24-13-20-17(18)12-26-28(20)16-6-4-15(23)5-7-16/h4-13,19H,3H2,1-2H3,(H,27,29)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemotaxis after 30 mins by Celltiter-glo reagent based luminescence assay				Bioorg Med Chem Lett 29: 441-448 (2019) Article DOI: 10.1016/j.bmcl.2018.12.024 BindingDB Entry DOI: 10.7270/Q2P55RT9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50508182 (CHEMBL4475581) Show SMILES CCCC(NC(=O)c1cncc2n(ncc12)-c1ccc(F)cc1)c1ccnc(c1)S(C)(=O)=O Show InChI InChI=1S/C23H22FN5O3S/c1-3-4-20(15-9-10-26-22(11-15)33(2,31)32)28-23(30)19-12-25-14-21-18(19)13-27-29(21)17-7-5-16(24)6-8-17/h5-14,20H,3-4H2,1-2H3,(H,28,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha...				Bioorg Med Chem Lett 29: 441-448 (2019) Article DOI: 10.1016/j.bmcl.2018.12.024 BindingDB Entry DOI: 10.7270/Q2P55RT9
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408828 (US10364255, Ex. 20 | US10364255, Ex. 22) Show SMILES O=C(N1CCC(C1)c1ccncc1)c1cnc2NC3(CC3)COc2c1 Show InChI InChI=1S/C19H20N4O2/c24-18(23-8-3-14(11-23)13-1-6-20-7-2-13)15-9-16-17(21-10-15)22-19(4-5-19)12-25-16/h1-2,6-7,9-10,14H,3-5,8,11-12H2,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408829 (US10364255, Ex. 21) Show SMILES CN([C@H]1CCN(C1)C(=O)c1cnc2NC3(CC3)COc2c1)C(C)=O |r| Show InChI InChI=1S/C17H22N4O3/c1-11(22)20(2)13-3-6-21(9-13)16(23)12-7-14-15(18-8-12)19-17(4-5-17)10-24-14/h7-8,13H,3-6,9-10H2,1-2H3,(H,18,19)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM435486 (US10570118, Example 40) Show SMILES Cn1cc(cc1C(N)=O)-c1cccc(c1CO)-n1c(cc2cc(cc(F)c2c1=O)C1CC1)C1CN(C1)C(=O)C=C |(-4.87,7.57,;-4.87,6.03,;-3.62,5.12,;-4.1,3.66,;-5.64,3.66,;-6.12,5.12,;-7.45,5.89,;-7.45,7.43,;-8.78,5.12,;-3.33,2.32,;-4.1,.99,;-3.33,-.34,;-1.79,-.34,;-1.02,.99,;-1.79,2.32,;-1.02,3.66,;-1.79,4.99,;.52,.99,;1.29,-.34,;2.83,-.34,;3.6,.99,;5.14,.99,;5.91,2.32,;5.14,3.66,;3.6,3.66,;2.83,4.99,;2.83,2.32,;1.29,2.32,;.52,3.66,;7.45,2.32,;8.78,1.55,;8.78,3.09,;.52,-1.68,;-.97,-2.08,;-.57,-3.56,;.92,-3.17,;-1.34,-4.9,;-2.88,-4.9,;-.57,-6.23,;-1.34,-7.57,)| Show InChI InChI=1S/C31H29FN4O4/c1-3-28(38)35-14-21(15-35)26-11-19-9-18(17-7-8-17)10-24(32)29(19)31(40)36(26)25-6-4-5-22(23(25)16-37)20-12-27(30(33)39)34(2)13-20/h3-6,9-13,17,21,37H,1,7-8,14-16H2,2H3,(H2,33,39)	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	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description A Lanthscreen Eu Kinase Binding assay (Life Technologies) was performed to quantitate the ability of test compounds to bind to BTK. The assay is base...				US Patent US10570118 (2020) BindingDB Entry DOI: 10.7270/Q2DJ5J1T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM435467 (US10570118, Example 21) Show SMILES Nc1cc(ncn1)-c1cccc(c1CO)-n1c(cc2cc(ccc2c1=O)C1CC1)C1CN(C1)C(=O)C=C |(-6.44,7.54,;-6.44,6,;-5.11,5.23,;-5.11,3.69,;-6.44,2.92,;-7.78,3.69,;-7.78,5.23,;-4.34,2.35,;-5.11,1.02,;-4.34,-.32,;-2.8,-.32,;-2.03,1.02,;-2.8,2.35,;-2.03,3.69,;-2.8,5.02,;-.49,1.02,;.28,-.32,;1.82,-.32,;2.59,1.02,;4.13,1.02,;4.9,2.35,;4.13,3.69,;2.59,3.69,;1.82,2.35,;.28,2.35,;-.49,3.69,;6.44,2.35,;7.78,1.58,;7.78,3.12,;-.49,-1.65,;-1.98,-2.05,;-1.58,-3.53,;-.09,-3.14,;-2.35,-4.87,;-3.89,-4.87,;-1.58,-6.2,;-2.35,-7.54,)| Show InChI InChI=1S/C29H27N5O3/c1-2-28(36)33-13-20(14-33)26-11-19-10-18(17-6-7-17)8-9-21(19)29(37)34(26)25-5-3-4-22(23(25)15-35)24-12-27(30)32-16-31-24/h2-5,8-12,16-17,20,35H,1,6-7,13-15H2,(H2,30,31,32)	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
Boehringer Ingelheim International GmbH US Patent					Assay Description A Lanthscreen Eu Kinase Binding assay (Life Technologies) was performed to quantitate the ability of test compounds to bind to BTK. The assay is base...				US Patent US10570118 (2020) BindingDB Entry DOI: 10.7270/Q2DJ5J1T
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408822 (US10364255, Ex. 14) Show SMILES CN([C@H]1CCN(C1)C(=O)c1cnc2NC(C)(C)COc2c1)C(C)=O |r| Show InChI InChI=1S/C17H24N4O3/c1-11(22)20(4)13-5-6-21(9-13)16(23)12-7-14-15(18-8-12)19-17(2,3)10-24-14/h7-8,13H,5-6,9-10H2,1-4H3,(H,18,19)/t13-/m0/s1	PDB UniProtKB/SwissProt 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
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303652 (US10138229, Example 164 | US10875852, Example 164) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(OCC(F)(F)F)cc2)C1 |r,wU:10.12,8.7,wD:8.35,(6.4,-5.83,;5.06,-6.6,;3.73,-7.37,;2.39,-8.14,;2.39,-9.68,;1.06,-7.37,;-.4,-7.85,;-1.31,-6.6,;-.4,-5.35,;-.01,-3.87,;-1.49,-3.47,;-1.89,-4.96,;-2.26,-2.13,;-1.36,-.89,;-2.26,.36,;-3.73,-.12,;-5.06,.65,;-5.06,2.19,;-6.4,-.12,;-3.73,-1.66,;-5.06,-2.43,;-1.86,1.84,;-.38,2.24,;.02,3.73,;-1.07,4.82,;-.67,6.31,;.82,6.71,;1.22,8.19,;.13,9.28,;2.7,8.59,;1.62,9.68,;-2.55,4.42,;-2.95,2.93,;1.06,-5.83,)| Show InChI InChI=1S/C23H24F3N5O3/c1-2-3-17(32)30-9-8-22(12-30)10-15(11-22)31-20(27)18(21(28)33)19(29-31)14-4-6-16(7-5-14)34-13-23(24,25)26/h4-7,15H,8-13,27H2,1H3,(H2,28,33)/t15-,22-	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
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303606 (US10138229, Example 118 | US10138229, Example 119 ...) Show SMILES CC#CC(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cn2)C1 |r,wU:10.12,8.37,wD:8.7,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;.02,4.28,;-.38,2.79,;1.06,-5.29,)| Show InChI InChI=1S/C26H26N6O3/c1-2-6-21(33)31-12-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18/h3-5,7-10,15,17H,11-14,16,27H2,1H3,(H2,28,34)/t17-,26+	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
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303652 (US10138229, Example 164 | US10875852, Example 164) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(OCC(F)(F)F)cc2)C1 |r,wU:10.12,8.7,wD:8.35,(6.4,-5.83,;5.06,-6.6,;3.73,-7.37,;2.39,-8.14,;2.39,-9.68,;1.06,-7.37,;-.4,-7.85,;-1.31,-6.6,;-.4,-5.35,;-.01,-3.87,;-1.49,-3.47,;-1.89,-4.96,;-2.26,-2.13,;-1.36,-.89,;-2.26,.36,;-3.73,-.12,;-5.06,.65,;-5.06,2.19,;-6.4,-.12,;-3.73,-1.66,;-5.06,-2.43,;-1.86,1.84,;-.38,2.24,;.02,3.73,;-1.07,4.82,;-.67,6.31,;.82,6.71,;1.22,8.19,;.13,9.28,;2.7,8.59,;1.62,9.68,;-2.55,4.42,;-2.95,2.93,;1.06,-5.83,)| Show InChI InChI=1S/C23H24F3N5O3/c1-2-3-17(32)30-9-8-22(12-30)10-15(11-22)31-20(27)18(21(28)33)19(29-31)14-4-6-16(7-5-14)34-13-23(24,25)26/h4-7,15H,8-13,27H2,1H3,(H2,28,33)/t15-,22-	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
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM18207 ((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...) Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs				Bioorg Med Chem Lett 23: 6640-4 (2013) Article DOI: 10.1016/j.bmcl.2013.10.052 BindingDB Entry DOI: 10.7270/Q2DN46G5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303606 (US10138229, Example 118 | US10138229, Example 119 ...) Show SMILES CC#CC(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cn2)C1 |r,wU:10.12,8.37,wD:8.7,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;.02,4.28,;-.38,2.79,;1.06,-5.29,)| Show InChI InChI=1S/C26H26N6O3/c1-2-6-21(33)31-12-11-26(16-31)13-17(14-26)32-24(27)22(25(28)34)23(30-32)20-10-9-19(15-29-20)35-18-7-4-3-5-8-18/h3-5,7-10,15,17H,11-14,16,27H2,1H3,(H2,28,34)/t17-,26+	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
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM435452 (US10570118, Example 42 | US10570118, Example 43 | ...) Show SMILES Cn1cc(cc1C(N)=O)-c1cccc(c1CO)-n1c(cc2cc(ccc2c1=O)C1CC1)C1CN(C1)C(=O)C=C |(-4.87,7.57,;-4.87,6.03,;-3.62,5.12,;-4.1,3.66,;-5.64,3.66,;-6.12,5.12,;-7.45,5.89,;-7.45,7.43,;-8.78,5.12,;-3.33,2.32,;-4.1,.99,;-3.33,-.34,;-1.79,-.34,;-1.02,.99,;-1.79,2.32,;-1.02,3.66,;-1.79,4.99,;.52,.99,;1.29,-.34,;2.83,-.34,;3.6,.99,;5.14,.99,;5.91,2.32,;5.14,3.66,;3.6,3.66,;2.83,2.32,;1.29,2.32,;.52,3.66,;7.45,2.32,;8.78,1.55,;8.78,3.09,;.52,-1.68,;-.97,-2.08,;-.57,-3.56,;.92,-3.17,;-1.34,-4.9,;-2.88,-4.9,;-.57,-6.23,;-1.34,-7.57,)| Show InChI InChI=1S/C31H30N4O4/c1-3-29(37)34-15-22(16-34)27-12-20-11-19(18-7-8-18)9-10-24(20)31(39)35(27)26-6-4-5-23(25(26)17-36)21-13-28(30(32)38)33(2)14-21/h3-6,9-14,18,22,36H,1,7-8,15-17H2,2H3,(H2,32,38)	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	0.560	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description A Lanthscreen Eu Kinase Binding assay (Life Technologies) was performed to quantitate the ability of test compounds to bind to BTK. The assay is base...				US Patent US10570118 (2020) BindingDB Entry DOI: 10.7270/Q2DJ5J1T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303642 (US10138229, Example 154 | US10875852, Example 154) Show SMILES COc1ccc(cc1)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:11.11,13.16,wD:13.20,(.82,8.19,;-.67,7.79,;-1.07,6.31,;.02,5.22,;-.38,3.73,;-1.86,3.33,;-2.95,4.42,;-2.55,5.91,;-2.26,1.84,;-1.36,.6,;-2.26,-.65,;-1.49,-1.98,;-.01,-2.38,;-.4,-3.87,;-1.89,-3.47,;-1.31,-5.11,;-.4,-6.36,;1.06,-5.88,;1.06,-4.34,;2.39,-6.65,;2.39,-8.19,;3.73,-5.88,;5.06,-5.11,;6.4,-4.34,;-3.73,-.17,;-5.06,-.94,;-3.73,1.37,;-5.06,2.14,;-5.06,3.68,;-6.4,1.37,)| Show InChI InChI=1S/C22H25N5O3/c1-3-4-17(28)26-10-9-22(13-26)11-15(12-22)27-20(23)18(21(24)29)19(25-27)14-5-7-16(30-2)8-6-14/h5-8,15H,9-13,23H2,1-2H3,(H2,24,29)/t15-,22-	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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408824 (US10364255, Ex. 16) Show SMILES O=C(N1CC[C@@H](C1)N1CCOC1=O)c1cnc2NC3(CC3)COc2c1 |r| Show InChI InChI=1S/C17H20N4O4/c22-15(20-4-1-12(9-20)21-5-6-24-16(21)23)11-7-13-14(18-8-11)19-17(2-3-17)10-25-13/h7-8,12H,1-6,9-10H2,(H,18,19)/t12-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408833 (US10364255, Ex. 24) Show SMILES CN1C(=O)CC[C@@]11CCN(C1)C(=O)c1cnc2NC3(CC3)CCOc2c1 |r| Show InChI InChI=1S/C19H24N4O3/c1-22-15(24)2-3-19(22)6-8-23(12-19)17(25)13-10-14-16(20-11-13)21-18(4-5-18)7-9-26-14/h10-11H,2-9,12H2,1H3,(H,20,21)/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303642 (US10138229, Example 154 | US10875852, Example 154) Show SMILES COc1ccc(cc1)-c1nn([C@H]2C[C@]3(C2)CCN(C3)C(=O)C#CC)c(N)c1C(N)=O |r,wU:11.11,13.16,wD:13.20,(.82,8.19,;-.67,7.79,;-1.07,6.31,;.02,5.22,;-.38,3.73,;-1.86,3.33,;-2.95,4.42,;-2.55,5.91,;-2.26,1.84,;-1.36,.6,;-2.26,-.65,;-1.49,-1.98,;-.01,-2.38,;-.4,-3.87,;-1.89,-3.47,;-1.31,-5.11,;-.4,-6.36,;1.06,-5.88,;1.06,-4.34,;2.39,-6.65,;2.39,-8.19,;3.73,-5.88,;5.06,-5.11,;6.4,-4.34,;-3.73,-.17,;-5.06,-.94,;-3.73,1.37,;-5.06,2.14,;-5.06,3.68,;-6.4,1.37,)| Show InChI InChI=1S/C22H25N5O3/c1-3-4-17(28)26-10-9-22(13-26)11-15(12-22)27-20(23)18(21(24)29)19(25-27)14-5-7-16(30-2)8-6-14/h5-8,15H,9-13,23H2,1-2H3,(H2,24,29)/t15-,22-	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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303639 (US10138229, Example 151 | US10875852, Example 151) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccn3)cc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.22,8.74,;2.7,9.14,;3.79,8.05,;3.4,6.56,;1.91,6.16,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)| Show InChI InChI=1S/C26H26N6O3/c1-2-5-21(33)31-13-11-26(16-31)14-18(15-26)32-24(27)22(25(28)34)23(30-32)17-7-9-19(10-8-17)35-20-6-3-4-12-29-20/h3-4,6-10,12,18H,11,13-16,27H2,1H3,(H2,28,34)/t18-,26-	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303586 (US10138229, Example 98 | US10875852, Example 98) Show SMILES CN(C)C\C=C\C(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:13.15,11.40,wD:11.10,(7.28,-7.01,;5.95,-7.78,;5.95,-9.32,;4.61,-7.01,;3.28,-7.78,;1.95,-7.01,;.61,-7.78,;.61,-9.32,;-.72,-7.01,;-2.19,-7.49,;-3.09,-6.24,;-2.19,-5,;-1.42,-3.66,;-2.75,-2.89,;-3.52,-4.23,;-3.15,-1.4,;-2.24,-.16,;-3.15,1.09,;-4.61,.61,;-5.95,1.38,;-5.95,2.92,;-7.28,.61,;-4.61,-.93,;-5.95,-1.7,;-2.75,2.57,;-1.26,2.97,;-.86,4.46,;-1.95,5.55,;-1.55,7.04,;-.07,7.44,;1.02,6.35,;2.51,6.75,;2.91,8.23,;1.82,9.32,;.33,8.92,;-3.44,5.15,;-3.84,3.66,;-.72,-5.47,)| Show InChI InChI=1S/C29H34N6O3/c1-33(2)15-6-9-24(36)34-16-14-29(19-34)17-21(18-29)35-27(30)25(28(31)37)26(32-35)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,21H,14-19,30H2,1-2H3,(H2,31,37)/b9-6+/t21-,29+	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303639 (US10138229, Example 151 | US10875852, Example 151) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccn3)cc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.22,8.74,;2.7,9.14,;3.79,8.05,;3.4,6.56,;1.91,6.16,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)| Show InChI InChI=1S/C26H26N6O3/c1-2-5-21(33)31-13-11-26(16-31)14-18(15-26)32-24(27)22(25(28)34)23(30-32)17-7-9-19(10-8-17)35-20-6-3-4-12-29-20/h3-4,6-10,12,18H,11,13-16,27H2,1H3,(H2,28,34)/t18-,26-	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM435452 (US10570118, Example 42 | US10570118, Example 43 | ...) Show SMILES Cn1cc(cc1C(N)=O)-c1cccc(c1CO)-n1c(cc2cc(ccc2c1=O)C1CC1)C1CN(C1)C(=O)C=C |(-4.87,7.57,;-4.87,6.03,;-3.62,5.12,;-4.1,3.66,;-5.64,3.66,;-6.12,5.12,;-7.45,5.89,;-7.45,7.43,;-8.78,5.12,;-3.33,2.32,;-4.1,.99,;-3.33,-.34,;-1.79,-.34,;-1.02,.99,;-1.79,2.32,;-1.02,3.66,;-1.79,4.99,;.52,.99,;1.29,-.34,;2.83,-.34,;3.6,.99,;5.14,.99,;5.91,2.32,;5.14,3.66,;3.6,3.66,;2.83,2.32,;1.29,2.32,;.52,3.66,;7.45,2.32,;8.78,1.55,;8.78,3.09,;.52,-1.68,;-.97,-2.08,;-.57,-3.56,;.92,-3.17,;-1.34,-4.9,;-2.88,-4.9,;-.57,-6.23,;-1.34,-7.57,)| Show InChI InChI=1S/C31H30N4O4/c1-3-29(37)34-15-22(16-34)27-12-20-11-19(18-7-8-18)9-10-24(20)31(39)35(27)26-6-4-5-23(25(26)17-36)21-13-28(30(32)38)33(2)14-21/h3-6,9-14,18,22,36H,1,7-8,15-17H2,2H3,(H2,32,38)	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description A Lanthscreen Eu Kinase Binding assay (Life Technologies) was performed to quantitate the ability of test compounds to bind to BTK. The assay is base...				US Patent US10570118 (2020) BindingDB Entry DOI: 10.7270/Q2DJ5J1T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM435446 (US10570118, Example 1) Show SMILES Cn1cc(cc1C(N)=O)-c1cccc(c1CO)-n1c(cc2cc(ccc2c1=O)C1CC1)C1CN(C1)C#N |(-4.87,6.9,;-4.87,5.36,;-3.62,4.45,;-4.1,2.99,;-5.64,2.99,;-6.12,4.45,;-7.45,5.22,;-7.45,6.76,;-8.78,4.45,;-3.33,1.66,;-4.1,.32,;-3.33,-1.01,;-1.79,-1.01,;-1.02,.32,;-1.79,1.66,;-1.02,2.99,;-1.79,4.32,;.52,.32,;1.29,-1.01,;2.83,-1.01,;3.6,.32,;5.14,.32,;5.91,1.66,;5.14,2.99,;3.6,2.99,;2.83,1.66,;1.29,1.66,;.52,2.99,;7.45,1.66,;8.78,.89,;8.78,2.43,;.52,-2.35,;-.97,-2.74,;-.57,-4.23,;.92,-3.83,;-1.34,-5.57,;-2.11,-6.9,)| Show InChI InChI=1S/C29H27N5O3/c1-32-12-20(11-27(32)28(31)36)22-3-2-4-25(24(22)15-35)34-26(21-13-33(14-21)16-30)10-19-9-18(17-5-6-17)7-8-23(19)29(34)37/h2-4,7-12,17,21,35H,5-6,13-15H2,1H3,(H2,31,36)	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description A Lanthscreen Eu Kinase Binding assay (Life Technologies) was performed to quantitate the ability of test compounds to bind to BTK. The assay is base...				US Patent US10570118 (2020) BindingDB Entry DOI: 10.7270/Q2DJ5J1T
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408823 (US10364255, Ex. 15) Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1=O)c1cnc2NC3(CC3)COc2c1 |r| Show InChI InChI=1S/C18H22N4O3/c23-15-2-1-6-22(15)13-3-7-21(10-13)17(24)12-8-14-16(19-9-12)20-18(4-5-18)11-25-14/h8-9,13H,1-7,10-11H2,(H,19,20)/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Pantetheinase (Homo sapiens (Human))	BDBM408825 (US10364255, Ex. 17) Show SMILES CN([C@H]1CCN(C1)C(=O)c1cnc2NC3(CC3)COc2c1)C(=O)C1CC1 |r| Show InChI InChI=1S/C19H24N4O3/c1-22(17(24)12-2-3-12)14-4-7-23(10-14)18(25)13-8-15-16(20-9-13)21-19(5-6-19)11-26-15/h8-9,12,14H,2-7,10-11H2,1H3,(H,20,21)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingleheim International GmbH US Patent					Assay Description Method 1:Vanin-1 Enzymatic Assay:The test compounds are dissolved in 100% DMSO at a concentration of 10 mM and in a first step diluted in DMSO to a c...				US Patent US10364255 (2019) BindingDB Entry DOI: 10.7270/Q28S4S8N
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303586 (US10138229, Example 98 | US10875852, Example 98) Show SMILES CN(C)C\C=C\C(=O)N1CC[C@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:13.15,11.40,wD:11.10,(7.28,-7.01,;5.95,-7.78,;5.95,-9.32,;4.61,-7.01,;3.28,-7.78,;1.95,-7.01,;.61,-7.78,;.61,-9.32,;-.72,-7.01,;-2.19,-7.49,;-3.09,-6.24,;-2.19,-5,;-1.42,-3.66,;-2.75,-2.89,;-3.52,-4.23,;-3.15,-1.4,;-2.24,-.16,;-3.15,1.09,;-4.61,.61,;-5.95,1.38,;-5.95,2.92,;-7.28,.61,;-4.61,-.93,;-5.95,-1.7,;-2.75,2.57,;-1.26,2.97,;-.86,4.46,;-1.95,5.55,;-1.55,7.04,;-.07,7.44,;1.02,6.35,;2.51,6.75,;2.91,8.23,;1.82,9.32,;.33,8.92,;-3.44,5.15,;-3.84,3.66,;-.72,-5.47,)| Show InChI InChI=1S/C29H34N6O3/c1-33(2)15-6-9-24(36)34-16-14-29(19-34)17-21(18-29)35-27(30)25(28(31)37)26(32-35)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22/h3-13,21H,14-19,30H2,1-2H3,(H2,31,37)/b9-6+/t21-,29+	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM435487 (US10570118, Example 41) Show SMILES Cn1cc(cc1C(N)=O)-c1cccc(c1CO)-n1c(CC2CN(C2)C(=O)C=C)cc2cc(cc(F)c2c1=O)C1CC1 |(-6.84,3.61,;-6.07,2.28,;-4.6,1.8,;-4.6,.26,;-6.07,-.21,;-6.97,1.03,;-8.51,1.03,;-9.28,2.37,;-9.28,-.3,;-3.27,-.51,;-3.27,-2.05,;-1.94,-2.82,;-.6,-2.05,;-.6,-.51,;-1.94,.26,;-1.94,1.8,;-3.27,2.57,;.73,.26,;2.06,-.51,;2.06,-2.05,;3.4,-2.82,;3.8,-4.3,;5.28,-3.91,;4.88,-2.42,;6.62,-4.68,;6.62,-6.22,;7.95,-3.91,;9.28,-4.68,;3.4,.26,;3.4,1.8,;4.73,2.57,;4.73,4.11,;3.4,4.88,;2.06,4.11,;.73,4.88,;2.06,2.57,;.73,1.8,;-.6,2.57,;6.06,4.88,;7.6,4.88,;6.83,6.22,)| Show InChI InChI=1S/C32H31FN4O4/c1-3-29(39)36-14-18(15-36)9-23-11-21-10-20(19-7-8-19)12-26(33)30(21)32(41)37(23)27-6-4-5-24(25(27)17-38)22-13-28(31(34)40)35(2)16-22/h3-6,10-13,16,18-19,38H,1,7-9,14-15,17H2,2H3,(H2,34,40)	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	0.710	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description A Lanthscreen Eu Kinase Binding assay (Life Technologies) was performed to quantitate the ability of test compounds to bind to BTK. The assay is base...				US Patent US10570118 (2020) BindingDB Entry DOI: 10.7270/Q2DJ5J1T
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303528 (US10138229, Example 41 | US10875852, Example 41) Show SMILES CC#CC(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 Show InChI InChI=1S/C26H25N5O3/c1-2-6-21(32)30-15-26(16-30)13-18(14-26)31-24(27)22(25(28)33)23(29-31)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,18H,13-16,27H2,1H3,(H2,28,33)	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	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303528 (US10138229, Example 41 | US10875852, Example 41) Show SMILES CC#CC(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 Show InChI InChI=1S/C26H25N5O3/c1-2-6-21(32)30-15-26(16-30)13-18(14-26)31-24(27)22(25(28)33)23(29-31)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,18H,13-16,27H2,1H3,(H2,28,33)	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	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303543 (US10138229, Example 54 | US10266513, Example 127 |...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303543 (US10138229, Example 54 | US10266513, Example 127 |...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM143328 (US8940893, 13) Show SMILES CC#CC(=O)N1CC[C@]2(C[C@@H](C2)n2nc(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc23)C1 |r,wU:10.12,wD:8.8,(-10.43,-5.25,;-8.89,-5.25,;-7.35,-5.25,;-5.81,-5.25,;-5.04,-6.58,;-5.04,-3.92,;-5.52,-2.45,;-4.27,-1.55,;-3.03,-2.45,;-1.69,-3.22,;-.92,-1.89,;-2.26,-1.12,;.57,-1.49,;1.19,-.08,;2.73,-.08,;3.5,1.25,;2.73,2.58,;3.5,3.92,;5.04,3.92,;5.81,5.25,;7.35,5.25,;8.12,3.92,;9.66,3.92,;10.43,5.25,;9.66,6.58,;8.12,6.58,;5.81,2.58,;5.04,1.25,;3.04,-1.75,;4.38,-2.52,;5.71,-1.75,;4.38,-4.06,;3.04,-4.83,;1.71,-4.06,;1.71,-2.52,;-3.5,-3.92,)| Show InChI InChI=1S/C27H25N7O2/c1-2-6-22(35)33-12-11-27(16-33)13-18(14-27)34-26-23(25(28)30-17-31-26)24(32-34)21-10-9-20(15-29-21)36-19-7-4-3-5-8-19/h3-5,7-10,15,17-18H,11-14,16H2,1H3,(H2,28,30,31)/t18-,27+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US8940893 (2015) BindingDB Entry DOI: 10.7270/Q2PV6J3P
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303521 (US10138229, Example 35 | US10875852, Example 35) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CC2(C1)CN(C2)C(=O)C=C Show InChI InChI=1S/C25H25N5O3/c1-2-20(31)29-14-25(15-29)12-17(13-25)30-23(26)21(24(27)32)22(28-30)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h2-11,17H,1,12-15,26H2,(H2,27,32)	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	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303521 (US10138229, Example 35 | US10875852, Example 35) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CC2(C1)CN(C2)C(=O)C=C Show InChI InChI=1S/C25H25N5O3/c1-2-20(31)29-14-25(15-29)12-17(13-25)30-23(26)21(24(27)32)22(28-30)16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h2-11,17H,1,12-15,26H2,(H2,27,32)	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	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303569 (US10138229, Example 81 | US10875852, Example 81) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1C[C@@]2(C1)CCN(C2)C(=O)C=C |r,wU:22.24,24.33,wD:24.29,(-4.39,2.74,;-4.39,1.2,;-5.73,.43,;-3.06,.43,;-3.06,-1.11,;-4.39,-1.88,;-1.6,-1.59,;-.69,-.34,;-1.6,.9,;-1.2,2.39,;.29,2.79,;.69,4.28,;-.4,5.36,;-0,6.85,;1.49,7.25,;2.57,6.16,;4.06,6.56,;4.46,8.05,;3.37,9.14,;1.88,8.74,;-1.89,4.97,;-2.29,3.48,;-.83,-2.92,;.66,-3.32,;.26,-4.81,;-1.22,-4.41,;-.64,-6.06,;.26,-7.3,;1.73,-6.83,;1.73,-5.29,;3.06,-7.6,;3.06,-9.14,;4.39,-6.83,;5.73,-7.6,)| Show InChI InChI=1S/C26H27N5O3/c1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,18H,1,12-16,27H2,(H2,28,33)/t18-,26+	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	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303569 (US10138229, Example 81 | US10875852, Example 81) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1C[C@@]2(C1)CCN(C2)C(=O)C=C |r,wU:22.24,24.33,wD:24.29,(-4.39,2.74,;-4.39,1.2,;-5.73,.43,;-3.06,.43,;-3.06,-1.11,;-4.39,-1.88,;-1.6,-1.59,;-.69,-.34,;-1.6,.9,;-1.2,2.39,;.29,2.79,;.69,4.28,;-.4,5.36,;-0,6.85,;1.49,7.25,;2.57,6.16,;4.06,6.56,;4.46,8.05,;3.37,9.14,;1.88,8.74,;-1.89,4.97,;-2.29,3.48,;-.83,-2.92,;.66,-3.32,;.26,-4.81,;-1.22,-4.41,;-.64,-6.06,;.26,-7.3,;1.73,-6.83,;1.73,-5.29,;3.06,-7.6,;3.06,-9.14,;4.39,-6.83,;5.73,-7.6,)| Show InChI InChI=1S/C26H27N5O3/c1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,18H,1,12-16,27H2,(H2,28,33)/t18-,26+	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	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303579 (US10138229, Example 91 | US10875852, Example 91) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)| Show InChI InChI=1S/C27H27N5O3/c1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20/h3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34)/t19-,27-	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	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303579 (US10138229, Example 91 | US10875852, Example 91) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-.38,2.79,;.02,4.28,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;-2.55,4.97,;-2.95,3.48,;1.06,-5.29,)| Show InChI InChI=1S/C27H27N5O3/c1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20/h3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34)/t19-,27-	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	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303638 (US10138229, Example 150 | US10875852, Example 150) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)nc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;.02,4.28,;-.38,2.79,;1.06,-5.29,)| Show InChI InChI=1S/C26H26N6O3/c1-2-6-21(33)31-12-11-26(16-31)13-18(14-26)32-24(27)22(25(28)34)23(30-32)17-9-10-20(29-15-17)35-19-7-4-3-5-8-19/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34)/t18-,26-	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303588 (US10138229, Example 100 | US10875852, Example 100) Show SMILES CN(C)C\C=C\C(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 Show InChI InChI=1S/C28H32N6O3/c1-32(2)14-6-9-23(35)33-17-28(18-33)15-20(16-28)34-26(29)24(27(30)36)25(31-34)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h3-13,20H,14-18,29H2,1-2H3,(H2,30,36)/b9-6+	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303585 (US10138229, Example 97 | US10875852, Example 97) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CC2(CC(C2)NC(=O)C=C)C1 Show InChI InChI=1S/C26H27N5O3/c1-2-21(32)29-17-12-26(13-17)14-18(15-26)31-24(27)22(25(28)33)23(30-31)16-8-10-20(11-9-16)34-19-6-4-3-5-7-19/h2-11,17-18H,1,12-15,27H2,(H2,28,33)(H,29,32)	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation ...				US Patent US10138229 (2018) BindingDB Entry DOI: 10.7270/Q2CJ8GJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303638 (US10138229, Example 150 | US10875852, Example 150) Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)nc2)C1 |r,wU:10.12,8.7,wD:8.37,(6.4,-5.29,;5.06,-6.06,;3.73,-6.83,;2.39,-7.6,;2.39,-9.14,;1.06,-6.83,;-.4,-7.3,;-1.31,-6.06,;-.4,-4.81,;-.01,-3.32,;-1.49,-2.92,;-1.89,-4.41,;-2.26,-1.59,;-1.36,-.34,;-2.26,.9,;-3.73,.43,;-5.06,1.2,;-5.06,2.74,;-6.4,.43,;-3.73,-1.11,;-5.06,-1.88,;-1.86,2.39,;-2.95,3.48,;-2.55,4.97,;-1.07,5.36,;-.67,6.85,;.82,7.25,;1.91,6.16,;3.4,6.56,;3.79,8.05,;2.7,9.14,;1.22,8.74,;.02,4.28,;-.38,2.79,;1.06,-5.29,)| Show InChI InChI=1S/C26H26N6O3/c1-2-6-21(33)31-12-11-26(16-31)13-18(14-26)32-24(27)22(25(28)34)23(30-32)17-9-10-20(29-15-17)35-19-7-4-3-5-8-19/h3-5,7-10,15,18H,11-14,16,27H2,1H3,(H2,28,34)/t18-,26-	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303588 (US10138229, Example 100 | US10875852, Example 100) Show SMILES CN(C)C\C=C\C(=O)N1CC2(CC(C2)n2nc(c(C(N)=O)c2N)-c2ccc(Oc3ccccc3)cc2)C1 Show InChI InChI=1S/C28H32N6O3/c1-32(2)14-6-9-23(35)33-17-28(18-33)15-20(16-28)34-26(29)24(27(30)36)25(31-34)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21/h3-13,20H,14-18,29H2,1-2H3,(H2,30,36)/b9-6+	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM303585 (US10138229, Example 97 | US10875852, Example 97) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CC2(CC(C2)NC(=O)C=C)C1 Show InChI InChI=1S/C26H27N5O3/c1-2-21(32)29-17-12-26(13-17)14-18(15-26)31-24(27)22(25(28)33)23(30-31)16-8-10-20(11-9-16)34-19-6-4-3-5-7-19/h2-11,17-18H,1,12-15,27H2,(H2,28,33)(H,29,32)	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quantitate the ability of test compounds to inhibit BTK mediated phosphorylation of ...				US Patent US10875852 (2020) BindingDB Entry DOI: 10.7270/Q2DN484H
					More data for this Ligand-Target Pair

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