Compile Data Set for Download or QSAR

Found 2209 hits with Last Name = 'fossati' and Initial = 'g'   

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))	BDBM441002 (US10640486, Example 42) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cn(Cc2cnc(cc2C(F)(F)F)N2CC3CC3C2)nn1 |r| Show InChI InChI=1S/C23H23F3N8O/c24-23(25,26)17-6-20(33-8-12-5-13(12)9-33)29-7-14(17)10-34-11-19(31-32-34)22(35)30-18-2-1-16-15(18)3-4-28-21(16)27/h3-4,6-7,11-13,18H,1-2,5,8-10H2,(H2,27,28)(H,30,35)/t12?,13?,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441001 (US10640486, Example 41) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2cnc(cc2C(F)(F)F)N2CC3CC3C2)c1 |r| Show InChI InChI=1S/C24H24F3N7O/c25-24(26,27)19-6-21(33-9-13-5-14(13)10-33)30-7-15(19)11-34-12-16(8-31-34)23(35)32-20-2-1-18-17(20)3-4-29-22(18)28/h3-4,6-8,12-14,20H,1-2,5,9-11H2,(H2,28,29)(H,32,35)/t13?,14?,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441010 (US10640486, Example 50) Show SMILES Nc1nccc2C(CCc12)NC(=O)c1cn(Cc2ccc(CN3C[C@@H]4C[C@@H]4C3=O)cc2)nc1C(F)(F)F |r| Show InChI InChI=1S/C26H25F3N6O2/c27-26(28,29)22-20(24(36)32-21-6-5-18-17(21)7-8-31-23(18)30)13-35(33-22)11-15-3-1-14(2-4-15)10-34-12-16-9-19(16)25(34)37/h1-4,7-8,13,16,19,21H,5-6,9-12H2,(H2,30,31)(H,32,36)/t16-,19-,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531034 (CHEMBL4574641) Show SMILES Nc1ccc(cc1)-c1nnn(Cc2ccc(cc2)C(=O)NO)n1 Show InChI InChI=1S/C15H14N6O2/c16-13-7-5-11(6-8-13)14-17-20-21(18-14)9-10-1-3-12(4-2-10)15(22)19-23/h1-8,23H,9,16H2,(H,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM440998 (US10640486, Example 38) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cn(Cc2ccc(nc2C(F)(F)F)N2CC3CC3C2)nn1 |r| Show InChI InChI=1S/C23H23F3N8O/c24-23(25,26)20-12(1-4-19(30-20)33-8-13-7-14(13)9-33)10-34-11-18(31-32-34)22(35)29-17-3-2-16-15(17)5-6-28-21(16)27/h1,4-6,11,13-14,17H,2-3,7-10H2,(H2,27,28)(H,29,35)/t13?,14?,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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441037 (US10640486, Example 84) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2ccc(nc2)N2CC3C(C2)C3(F)F)c1 |r| Show InChI InChI=1S/C23H23F2N7O/c24-23(25)17-11-31(12-18(17)23)20-4-1-13(7-28-20)9-32-10-14(8-29-32)22(33)30-19-3-2-16-15(19)5-6-27-21(16)26/h1,4-8,10,17-19H,2-3,9,11-12H2,(H2,26,27)(H,30,33)/t17?,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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531034 (CHEMBL4574641) Show SMILES Nc1ccc(cc1)-c1nnn(Cc2ccc(cc2)C(=O)NO)n1 Show InChI InChI=1S/C15H14N6O2/c16-13-7-5-11(6-8-13)14-17-20-21(18-14)9-10-1-3-12(4-2-10)15(22)19-23/h1-8,23H,9,16H2,(H,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441047 (US10640486, Example 53) Show SMILES Nc1nccc2C(CCc12)NC(=O)c1cnn(Cc2ccc(CN3C[C@H]4C[C@@H]4C3=O)c(c2)C(F)(F)F)c1 |r| Show InChI InChI=1S/C26H25F3N6O2/c27-26(28,29)21-7-14(1-2-15(21)11-34-12-16-8-20(16)25(34)37)10-35-13-17(9-32-35)24(36)33-22-4-3-19-18(22)5-6-31-23(19)30/h1-2,5-7,9,13,16,20,22H,3-4,8,10-12H2,(H2,30,31)(H,33,36)/t16-,20+,22?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM440996 (US10640486, Example 36) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2ccc(nc2C(F)(F)F)N2CC3CC3C2)c1 |r| Show InChI InChI=1S/C24H24F3N7O/c25-24(26,27)21-13(1-4-20(32-21)33-9-14-7-15(14)10-33)11-34-12-16(8-30-34)23(35)31-19-3-2-18-17(19)5-6-29-22(18)28/h1,4-6,8,12,14-15,19H,2-3,7,9-11H2,(H2,28,29)(H,31,35)/t14?,15?,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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441028 (1-[6-(3-Aza-bicyclo[3.1.0]hex-3-yl)-pyridin-3-ylme...) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2ccc(nc2)N2CC3CC3C2)c1 |r| Show InChI InChI=1S/C23H25N7O/c24-22-19-2-3-20(18(19)5-6-25-22)28-23(31)17-9-27-30(13-17)10-14-1-4-21(26-8-14)29-11-15-7-16(15)12-29/h1,4-6,8-9,13,15-16,20H,2-3,7,10-12H2,(H2,24,25)(H,28,31)/t15?,16?,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284757 (US10023575, Example 48 | US10023575, Example 49 | ...) Show SMILES OC1COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10479794 (2019) BindingDB Entry DOI: 10.7270/Q27083TT
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM476570 (US10875867, Example 82a | US11691977, Example 82b) Show SMILES OC1COCC[C@]1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F |r| Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)/t18?,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10875867 (2020) BindingDB Entry DOI: 10.7270/Q2WQ06W2
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM476574 (US10875867, Example 82b | US11691977, Example 82a) Show SMILES OC1COCC[C@@]1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F |r| Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)/t18?,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q26H4NHR
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284757 (US10023575, Example 48 | US10023575, Example 49 | ...) Show SMILES OC1COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	25
Boehringer Ingelheim International GmbH US Patent					Assay Description All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component)Compounds we...				US Patent US10023575 (2018) BindingDB Entry DOI: 10.7270/Q2KH0QCP
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284757 (US10023575, Example 48 | US10023575, Example 49 | ...) Show SMILES OC1COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.35	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q26H4NHR
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284757 (US10023575, Example 48 | US10023575, Example 49 | ...) Show SMILES OC1COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.35	n/a	n/a	n/a	n/a	n/a	25
Boehringer Ingelheim International GmbH US Patent					Assay Description All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component)Compounds we...				US Patent US10023575 (2018) BindingDB Entry DOI: 10.7270/Q2KH0QCP
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284757 (US10023575, Example 48 | US10023575, Example 49 | ...) Show SMILES OC1COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.35	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10479794 (2019) BindingDB Entry DOI: 10.7270/Q27083TT
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284757 (US10023575, Example 48 | US10023575, Example 49 | ...) Show SMILES OC1COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C22H20F4N4O3/c23-17-7-14(22(24,25)26)3-4-16(17)21(5-6-33-11-18(21)31)29-20(32)15-9-28-30-10-13(12-1-2-12)8-27-19(15)30/h3-4,7-10,12,18,31H,1-2,5-6,11H2,(H,29,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.35	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10875867 (2020) BindingDB Entry DOI: 10.7270/Q2WQ06W2
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM139295 (US10858323, Compound 1 | US8614223, 73) Show SMILES ONC(=O)c1cnc(NC2(CC2)c2ccccc2)nc1 Show InChI InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531009 (CHEMBL4471726) Show SMILES NCc1ccc(cc1)-c1nnn(Cc2ccc(cc2)C(=O)NO)n1 Show InChI InChI=1S/C16H16N6O2/c17-9-11-1-5-13(6-2-11)15-18-21-22(19-15)10-12-3-7-14(8-4-12)16(23)20-24/h1-8,24H,9-10,17H2,(H,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM139295 (US10858323, Compound 1 | US8614223, 73) Show SMILES ONC(=O)c1cnc(NC2(CC2)c2ccccc2)nc1 Show InChI InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441030 (US10640486, Example 77) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cn(Cc2ccc(nc2)N2CC3CC3C2)nc1C(F)(F)F |r| Show InChI InChI=1S/C24H24F3N7O/c25-24(26,27)21-18(23(35)31-19-3-2-17-16(19)5-6-29-22(17)28)12-34(32-21)9-13-1-4-20(30-8-13)33-10-14-7-15(14)11-33/h1,4-6,8,12,14-15,19H,2-3,7,9-11H2,(H2,28,29)(H,31,35)/t14?,15?,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	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM440988 (US10640486, Example 23) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2ccc(CN3CC4CC4CC3=O)cc2)c1 |r| Show InChI InChI=1S/C26H28N6O2/c27-25-22-5-6-23(21(22)7-8-28-25)30-26(34)20-11-29-32(15-20)13-17-3-1-16(2-4-17)12-31-14-19-9-18(19)10-24(31)33/h1-4,7-8,11,15,18-19,23H,5-6,9-10,12-14H2,(H2,27,28)(H,30,34)/t18?,19?,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM440993 (US10640486, Example 33) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cn(Cc2ccc(nc2)N2CC3CC3C2)nn1 |r| Show InChI InChI=1S/C22H24N8O/c23-21-17-2-3-18(16(17)5-6-24-21)26-22(31)19-12-30(28-27-19)9-13-1-4-20(25-8-13)29-10-14-7-15(14)11-29/h1,4-6,8,12,14-15,18H,2-3,7,9-11H2,(H2,23,24)(H,26,31)/t14?,15?,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441008 (US10640486, Example 48 | US10640486, Example 49) Show SMILES Nc1ccc2[C@@H](CCc2n1)NC(=O)c1cnn(Cc2ccc(cc2)N2CC3C[C@@H]3C2=O)c1 |r| Show InChI InChI=1S/C24H24N6O2/c25-22-8-5-18-20(27-22)6-7-21(18)28-23(31)16-10-26-29(12-16)11-14-1-3-17(4-2-14)30-13-15-9-19(15)24(30)32/h1-5,8,10,12,15,19,21H,6-7,9,11,13H2,(H2,25,27)(H,28,31)/t15?,19-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531009 (CHEMBL4471726) Show SMILES NCc1ccc(cc1)-c1nnn(Cc2ccc(cc2)C(=O)NO)n1 Show InChI InChI=1S/C16H16N6O2/c17-9-11-1-5-13(6-2-11)15-18-21-22(19-15)10-12-3-7-14(8-4-12)16(23)20-24/h1-8,24H,9-10,17H2,(H,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441041 (1-[6-(3-Aza-bicyclo[3.1.0]hex-3-yl)-pyrimidin-5-yl...) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cn(Cc2cnc(nc2)N2CC3CC3C2)nc1C(F)(F)F |r| Show InChI InChI=1S/C23H23F3N8O/c24-23(25,26)19-17(21(35)31-18-2-1-16-15(18)3-4-28-20(16)27)11-34(32-19)8-12-6-29-22(30-7-12)33-9-13-5-14(13)10-33/h3-4,6-7,11,13-14,18H,1-2,5,8-10H2,(H2,27,28)(H,31,35)/t13?,14?,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441033 (US10640486, Example 80) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2cnc(nc2)N2CC3CC3C2)c1 |r| Show InChI InChI=1S/C22H24N8O/c23-20-18-1-2-19(17(18)3-4-24-20)28-21(31)16-8-27-30(12-16)9-13-6-25-22(26-7-13)29-10-14-5-15(14)11-29/h3-4,6-8,12,14-15,19H,1-2,5,9-11H2,(H2,23,24)(H,28,31)/t14?,15?,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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531007 (CHEMBL4568509) Show SMILES Nc1ccc(cc1)-c1nnn(Cc2c(F)cc(cc2F)C(=O)NO)n1 Show InChI InChI=1S/C15H12F2N6O2/c16-12-5-9(15(24)21-25)6-13(17)11(12)7-23-20-14(19-22-23)8-1-3-10(18)4-2-8/h1-6,25H,7,18H2,(H,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531024 (CHEMBL4456695) Show SMILES ONC(=O)c1ccc(Cn2nnc(n2)-c2ccccc2)cc1 Show InChI InChI=1S/C15H13N5O2/c21-15(18-22)13-8-6-11(7-9-13)10-20-17-14(16-19-20)12-4-2-1-3-5-12/h1-9,22H,10H2,(H,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531008 (CHEMBL4458053) Show SMILES ONC(=O)c1cc(F)c(Cn2nnc(n2)-c2ccco2)c(F)c1 Show InChI InChI=1S/C13H9F2N5O3/c14-9-4-7(13(21)18-22)5-10(15)8(9)6-20-17-12(16-19-20)11-2-1-3-23-11/h1-5,22H,6H2,(H,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531007 (CHEMBL4568509) Show SMILES Nc1ccc(cc1)-c1nnn(Cc2c(F)cc(cc2F)C(=O)NO)n1 Show InChI InChI=1S/C15H12F2N6O2/c16-12-5-9(15(24)21-25)6-13(17)11(12)7-23-20-14(19-22-23)8-1-3-10(18)4-2-8/h1-6,25H,7,18H2,(H,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531024 (CHEMBL4456695) Show SMILES ONC(=O)c1ccc(Cn2nnc(n2)-c2ccccc2)cc1 Show InChI InChI=1S/C15H13N5O2/c21-15(18-22)13-8-6-11(7-9-13)10-20-17-14(16-19-20)12-4-2-1-3-5-12/h1-9,22H,10H2,(H,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531008 (CHEMBL4458053) Show SMILES ONC(=O)c1cc(F)c(Cn2nnc(n2)-c2ccco2)c(F)c1 Show InChI InChI=1S/C13H9F2N5O3/c14-9-4-7(13(21)18-22)5-10(15)8(9)6-20-17-12(16-19-20)11-2-1-3-23-11/h1-5,22H,6H2,(H,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284755 (US10023575, Example 46 | US10023575, Example 47 | ...) Show SMILES Cc1cnc2c(cnn2c1)C(=O)NC1(CCOCC1O)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C20H18F4N4O3/c1-11-7-25-17-13(8-26-28(17)9-11)18(30)27-19(4-5-31-10-16(19)29)14-3-2-12(6-15(14)21)20(22,23)24/h2-3,6-9,16,29H,4-5,10H2,1H3,(H,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	25
Boehringer Ingelheim International GmbH US Patent					Assay Description All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component)Compounds we...				US Patent US10023575 (2018) BindingDB Entry DOI: 10.7270/Q2KH0QCP
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284755 (US10023575, Example 46 | US10023575, Example 47 | ...) Show SMILES Cc1cnc2c(cnn2c1)C(=O)NC1(CCOCC1O)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C20H18F4N4O3/c1-11-7-25-17-13(8-26-28(17)9-11)18(30)27-19(4-5-31-10-16(19)29)14-3-2-12(6-15(14)21)20(22,23)24/h2-3,6-9,16,29H,4-5,10H2,1H3,(H,27,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10479794 (2019) BindingDB Entry DOI: 10.7270/Q27083TT
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM476669 (US10875867, Example 81a | US11691977, Example 81b) Show SMILES Cc1cnc2c(cnn2c1)C(=O)N[C@@]1(CCOCC1O)c1ccc(cc1F)C(F)(F)F |r| Show InChI InChI=1S/C20H18F4N4O3/c1-11-7-25-17-13(8-26-28(17)9-11)18(30)27-19(4-5-31-10-16(19)29)14-3-2-12(6-15(14)21)20(22,23)24/h2-3,6-9,16,29H,4-5,10H2,1H3,(H,27,30)/t16?,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10875867 (2020) BindingDB Entry DOI: 10.7270/Q2WQ06W2
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM476566 (US10875867, Example 81b | US11691977, Example 81a) Show SMILES Cc1cnc2c(cnn2c1)C(=O)N[C@]1(CCOCC1O)c1ccc(cc1F)C(F)(F)F |r| Show InChI InChI=1S/C20H18F4N4O3/c1-11-7-25-17-13(8-26-28(17)9-11)18(30)27-19(4-5-31-10-16(19)29)14-3-2-12(6-15(14)21)20(22,23)24/h2-3,6-9,16,29H,4-5,10H2,1H3,(H,27,30)/t16?,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q26H4NHR
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM476600 (US10875867, Example 86a) Show SMILES C[C@]1(O)COCC[C@]1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F |r| Show InChI InChI=1S/C23H22F4N4O3/c1-21(33)12-34-7-6-22(21,17-5-4-15(8-18(17)24)23(25,26)27)30-20(32)16-10-29-31-11-14(13-2-3-13)9-28-19(16)31/h4-5,8-11,13,33H,2-3,6-7,12H2,1H3,(H,30,32)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10875867 (2020) BindingDB Entry DOI: 10.7270/Q2WQ06W2
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284762 (US10023575, Example 53 | US10023575, Example 54 | ...) Show SMILES CC1(O)COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C23H22F4N4O3/c1-21(33)12-34-7-6-22(21,17-5-4-15(8-18(17)24)23(25,26)27)30-20(32)16-10-29-31-11-14(13-2-3-13)9-28-19(16)31/h4-5,8-11,13,33H,2-3,6-7,12H2,1H3,(H,30,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description The inhibition of PDE 2A or 10 enzyme activity was assessed using IMAP-Phosphodiesterase-cAMP fluorescence labeled substrate (Molecular Devices, Orde...				US Patent US10479794 (2019) BindingDB Entry DOI: 10.7270/Q27083TT
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM284762 (US10023575, Example 53 | US10023575, Example 54 | ...) Show SMILES CC1(O)COCCC1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F Show InChI InChI=1S/C23H22F4N4O3/c1-21(33)12-34-7-6-22(21,17-5-4-15(8-18(17)24)23(25,26)27)30-20(32)16-10-29-31-11-14(13-2-3-13)9-28-19(16)31/h4-5,8-11,13,33H,2-3,6-7,12H2,1H3,(H,30,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	25
Boehringer Ingelheim International GmbH US Patent					Assay Description All reactions were performed in 384 well plates, Perkin Elmer black optiplates and IMAP reaction buffer with 0.1% Tween20 (kit component)Compounds we...				US Patent US10023575 (2018) BindingDB Entry DOI: 10.7270/Q2KH0QCP
					More data for this Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase (Homo sapiens (Human))	BDBM608319 (US11691977, Example 85a | US11691977, Example 86a) Show SMILES CC1(O)COCC[C@@]1(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(cc1F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q26H4NHR
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531044 (CHEMBL4515782) Show SMILES ONC(=O)c1cc(F)c(Cc2nnc(s2)-c2ccncc2)c(F)c1 Show InChI InChI=1S/C15H10F2N4O2S/c16-11-5-9(14(22)21-23)6-12(17)10(11)7-13-19-20-15(24-13)8-1-3-18-4-2-8/h1-6,23H,7H2,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531023 (CHEMBL4440425) Show SMILES ONC(=O)c1ccc(Cc2nnc(o2)-c2ccccc2)cc1 Show InChI InChI=1S/C16H13N3O3/c20-15(19-21)12-8-6-11(7-9-12)10-14-17-18-16(22-14)13-4-2-1-3-5-13/h1-9,21H,10H2,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531039 (CHEMBL4589682) Show SMILES NCc1ccc(cc1)-c1nnn(Cc2c(F)cc(cc2F)C(=O)NO)n1 Show InChI InChI=1S/C16H14F2N6O2/c17-13-5-11(16(25)22-26)6-14(18)12(13)8-24-21-15(20-23-24)10-3-1-9(7-19)2-4-10/h1-6,26H,7-8,19H2,(H,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441038 (US10640486, Example 85) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)c1cnn(Cc2cnc(cn2)N2CC3CC3C2)c1 |r| Show InChI InChI=1S/C22H24N8O/c23-21-18-1-2-19(17(18)3-4-24-21)28-22(31)15-6-27-30(11-15)12-16-7-26-20(8-25-16)29-9-13-5-14(13)10-29/h3-4,6-8,11,13-14,19H,1-2,5,9-10,12H2,(H2,23,24)(H,28,31)/t13?,14?,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	4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM441007 (US10640486, Example 47) Show SMILES Cc1cc(ncc1Cn1cc(nn1)C(=O)N[C@@H]1CCc2c1ccnc2N)N1CC2CC2C1 |r| Show InChI InChI=1S/C23H26N8O/c1-13-6-21(30-9-14-7-15(14)10-30)26-8-16(13)11-31-12-20(28-29-31)23(32)27-19-3-2-18-17(19)4-5-25-22(18)24/h4-6,8,12,14-15,19H,2-3,7,9-11H2,1H3,(H2,24,25)(H,27,32)/t14?,15?,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	4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531039 (CHEMBL4589682) Show SMILES NCc1ccc(cc1)-c1nnn(Cc2c(F)cc(cc2F)C(=O)NO)n1 Show InChI InChI=1S/C16H14F2N6O2/c17-13-5-11(16(25)22-26)6-14(18)12(13)8-24-21-15(20-23-24)10-3-1-9(7-19)2-4-10/h1-6,26H,7-8,19H2,(H,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50531044 (CHEMBL4515782) Show SMILES ONC(=O)c1cc(F)c(Cc2nnc(s2)-c2ccncc2)c(F)c1 Show InChI InChI=1S/C15H10F2N4O2S/c16-11-5-9(14(22)21-23)6-12(17)10(11)7-13-19-20-15(24-13)8-1-3-18-4-2-8/h1-6,23H,7H2,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Preclinical R&D Curated by ChEMBL					Assay Description Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound f...				J Med Chem 62: 10711-10739 (2019) Article DOI: 10.1021/acs.jmedchem.9b01194 BindingDB Entry DOI: 10.7270/Q2KP85MZ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM440986 (US10640486, Example 20) Show SMILES Nc1nccc2[C@@H](CCc12)NC(=O)C1=CN(Cc2ccc(CN3CC4CCCN4C3=O)cc2)N=[N]1C(F)(F)F |r,c:38,t:15| Show InChI InChI=1S/C26H28F3N8O2/c27-26(28,29)37-22(24(38)32-21-8-7-20-19(21)9-10-31-23(20)30)15-35(33-37)13-17-5-3-16(4-6-17)12-34-14-18-2-1-11-36(18)25(34)39/h3-6,9-10,15,18,21H,1-2,7-8,11-14H2,(H2,30,31)(H,32,38)/t18?,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	4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim International GmbH US Patent					Assay Description This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (Förster/Flouresence...				US Patent US10640486 (2020) BindingDB Entry DOI: 10.7270/Q2X92F98
					More data for this Ligand-Target Pair

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