Compile Data Set for Download or QSAR

Found 676 hits with Last Name = 'grapperhaus' and Initial = 'ml'   

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))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM470468 (1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-[4-(4-...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(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	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377836 (1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377836 (1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1	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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521321 (CHEMBL4442732) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)/t16-/m1/s1	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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377842 (1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377842 (1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(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	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377707 (5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)	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	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377707 (5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)	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	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521322 (CHEMBL4436118) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H22N6O2/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)/t16-/m1/s1	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	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377839 (5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F Show InChI InChI=1S/C25H24ClF2N5O3/c26-16-5-9-19(10-6-16)36-18-7-3-15(4-8-18)23-22(25(30)35)24(29)33(31-23)17-2-1-13-32(14-17)21(34)12-11-20(27)28/h3-12,17,20H,1-2,13-14,29H2,(H2,30,35)/b12-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377839 (5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F Show InChI InChI=1S/C25H24ClF2N5O3/c26-16-5-9-19(10-6-16)36-18-7-3-15(4-8-18)23-22(25(30)35)24(29)33(31-23)17-2-1-13-32(14-17)21(34)12-11-20(27)28/h3-12,17,20H,1-2,13-14,29H2,(H2,30,35)/b12-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377831 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccccc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H22N6OS/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)	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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM470355 ((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-di...) Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)cc1C |r| Show InChI InChI=1S/C24H26N6O2/c1-15-5-8-20(12-16(15)2)32-19-9-6-17(7-10-19)22-21(24(27)31)23(26)30(28-22)18-4-3-11-29(13-18)14-25/h5-10,12,18H,3-4,11,13,26H2,1-2H3,(H2,27,31)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377722 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-dimeth...) Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1C Show InChI InChI=1S/C24H26N6O2/c1-15-5-8-20(12-16(15)2)32-19-9-6-17(7-10-19)22-21(24(27)31)23(26)30(28-22)18-4-3-11-29(13-18)14-25/h5-10,12,18H,3-4,11,13,26H2,1-2H3,(H2,27,31)	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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377831 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccccc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H22N6OS/c23-14-27-12-4-5-16(13-27)28-21(24)19(22(25)29)20(26-28)15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,16H,4-5,12-13,24H2,(H2,25,29)	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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521317 (CHEMBL4559065) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\C(F)F |r| Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+/t16-/m1/s1	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	0.410	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377850 (5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.410	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377850 (5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F Show InChI InChI=1S/C25H23F4N5O3/c26-15-5-8-19(18(27)12-15)37-17-6-3-14(4-7-17)23-22(25(31)36)24(30)34(32-23)16-2-1-11-33(13-16)21(35)10-9-20(28)29/h3-10,12,16,20H,1-2,11,13,30H2,(H2,31,36)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.410	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377734 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...) Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1F Show InChI InChI=1S/C23H23FN6O2/c1-14-4-7-18(11-19(14)24)32-17-8-5-15(6-9-17)21-20(23(27)31)22(26)30(28-21)16-3-2-10-29(12-16)13-25/h4-9,11,16H,2-3,10,12,26H2,1H3,(H2,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377734 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...) Show SMILES Cc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1F Show InChI InChI=1S/C23H23FN6O2/c1-14-4-7-18(11-19(14)24)32-17-8-5-15(6-9-17)21-20(23(27)31)22(26)30(28-21)16-3-2-10-29(12-16)13-25/h4-9,11,16H,2-3,10,12,26H2,1H3,(H2,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377754 (5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...) Show SMILES COc1cccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)c1 Show InChI InChI=1S/C23H24N6O3/c1-31-18-5-2-6-19(12-18)32-17-9-7-15(8-10-17)21-20(23(26)30)22(25)29(27-21)16-4-3-11-28(13-16)14-24/h2,5-10,12,16H,3-4,11,13,25H2,1H3,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377754 (5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...) Show SMILES COc1cccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)c1 Show InChI InChI=1S/C23H24N6O3/c1-31-18-5-2-6-19(12-18)32-17-9-7-15(8-10-17)21-20(23(26)30)22(25)29(27-21)16-4-3-11-28(13-16)14-24/h2,5-10,12,16H,3-4,11,13,25H2,1H3,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377827 (5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...) Show SMILES C[C@H]1CC[C@H](CN1C#N)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377827 (5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...) Show SMILES C[C@H]1CC[C@H](CN1C#N)n1nc(c(C(N)=O)c1N)-c1ccc(Oc2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C23H22F2N6O2/c1-13-2-6-16(11-30(13)12-26)31-22(27)20(23(28)32)21(29-31)14-3-7-17(8-4-14)33-19-9-5-15(24)10-18(19)25/h3-5,7-10,13,16H,2,6,11,27H2,1H3,(H2,28,32)/t13-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377859 (1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-{4-[(...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)C1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33)	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	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM470491 (1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-{4-[(5...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C23H22ClFN6O3/c1-2-18(32)30-9-3-4-15(12-30)31-21(26)19(22(27)33)20(29-31)13-5-7-16(8-6-13)34-23-17(25)10-14(24)11-28-23/h2,5-8,10-11,15H,1,3-4,9,12,26H2,(H2,27,33)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377778 ((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2Cl)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377778 ((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2Cl)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C23H23ClN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377775 ((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(3-meth...) Show SMILES Cc1cccc(Cc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)c1 |r| Show InChI InChI=1S/C24H26N6O/c1-16-4-2-5-18(12-16)13-17-7-9-19(10-8-17)22-21(24(27)31)23(26)30(28-22)20-6-3-11-29(14-20)15-25/h2,4-5,7-10,12,20H,3,6,11,13-14,26H2,1H3,(H2,27,31)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377775 ((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(3-meth...) Show SMILES Cc1cccc(Cc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C#N)c(N)c2C(N)=O)c1 |r| Show InChI InChI=1S/C24H26N6O/c1-16-4-2-5-18(12-16)13-17-7-9-19(10-8-17)22-21(24(27)31)23(26)30(28-22)20-6-3-11-29(14-20)15-25/h2,4-5,7-10,12,20H,3,6,11,13-14,26H2,1H3,(H2,27,31)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50512857 (CHEMBL4456283 | US10815213, Example 15) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/m1/s1	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	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 h...				ACS Med Chem Lett 10: 80-85 (2019) Article DOI: 10.1021/acsmedchemlett.8b00461 BindingDB Entry DOI: 10.7270/Q28G8Q30
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377719 (5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-(1-cyanopi...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)	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	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50512857 (CHEMBL4456283 | US10815213, Example 15) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H21ClN6O2/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM470493 (5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]p...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)[C@@H]1CCCN(C1)C(=O)\C=C\C(F)F |r| Show InChI InChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377861 (5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]p...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ncc(Cl)cc2F)cc1)C1CCCN(C1)C(=O)\C=C\C(F)F Show InChI InChI=1S/C24H22ClF3N6O3/c25-14-10-17(26)24(31-11-14)37-16-5-3-13(4-6-16)21-20(23(30)36)22(29)34(32-21)15-2-1-9-33(12-15)19(35)8-7-18(27)28/h3-8,10-11,15,18H,1-2,9,12,29H2,(H2,30,36)/b8-7+	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
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377830 (5-amino-3-{4-[(4-chlorophenyl)thio]phenyl}-1-(1-cy...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccc(Cl)cc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H21ClN6OS/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)	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	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377830 (5-amino-3-{4-[(4-chlorophenyl)thio]phenyl}-1-(1-cy...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Sc2ccc(Cl)cc2)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H21ClN6OS/c23-15-5-9-18(10-6-15)31-17-7-3-14(4-8-17)20-19(22(26)30)21(25)29(27-20)16-2-1-11-28(12-16)13-24/h3-10,16H,1-2,11-12,25H2,(H2,26,30)	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	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377749 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2, 5-diflu...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cc(F)ccc2F)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-17(24)18(10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)	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
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377749 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2, 5-diflu...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cc(F)ccc2F)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-17(24)18(10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)	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
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Cholesteryl ester transfer protein (Homo sapiens (Human))	BDBM50128131 ((R)-3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-...) Show SMILES CCc1cc(Oc2cccc(c2)N(C[C@@H](O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacia Discovery Research (Pfizer Global Research and Development) Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer with <1 nM [CETP] for 18 ...				J Med Chem 46: 2152-68 (2003) Article DOI: 10.1021/jm020528+ BindingDB Entry DOI: 10.7270/Q2QV3KWK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM470375 ((R)-5-amino-3-[4-(2-chloro-4-fluorophenoxy)phenyl]...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2Cl)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20ClFN6O2/c23-17-10-14(24)5-8-18(17)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.790	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377741 (5-amino-3-[4-(2-chloro-4-fluorophenoxy)phenyl]-1-(...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2Cl)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H20ClFN6O2/c23-17-10-14(24)5-8-18(17)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)	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
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377751 (5-amino-3-[4-(2-chloro-5-fluoro- phenoxy)phenyl]-1...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cc(F)ccc2Cl)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H20ClFN6O2/c23-17-8-5-14(24)10-18(17)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377781 ((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(2-fluo...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C23H23FN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377780 (5-amino-1-(1-cyanopiperidn-3-yl)-3-[4-(2-fluoroben...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Cc2ccccc2F)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C23H23FN6O/c24-19-6-2-1-4-17(19)12-15-7-9-16(10-8-15)21-20(23(27)31)22(26)30(28-21)18-5-3-11-29(13-18)14-25/h1-2,4,6-10,18H,3,5,11-13,26H2,(H2,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...				US Patent US10815213 (2020) BindingDB Entry DOI: 10.7270/Q2W95D87
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377751 (5-amino-3-[4-(2-chloro-5-fluoro- phenoxy)phenyl]-1...) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2cc(F)ccc2Cl)cc1)C1CCCN(C1)C#N Show InChI InChI=1S/C22H20ClFN6O2/c23-17-8-5-14(24)10-18(17)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM377725 (5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(4-ethylphe...) Show SMILES CCc1ccc(Oc2ccc(cc2)-c2nn(C3CCCN(C3)C#N)c(N)c2C(N)=O)cc1 Show InChI InChI=1S/C24H26N6O2/c1-2-16-5-9-19(10-6-16)32-20-11-7-17(8-12-20)22-21(24(27)31)23(26)30(28-22)18-4-3-13-29(14-18)15-25/h5-12,18H,2-4,13-14,26H2,1H3,(H2,27,31)	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
Institut Claudius Regaud					Assay Description TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...				J Med Chem 48: 287-91 (2005) BindingDB Entry DOI: 10.7270/Q2P271FD
					More data for this Ligand-Target Pair

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