Compile Data Set for Download or QSAR

Found 47 hits Enz. Inhib. hit(s) with all data for entry = 50010916   

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))	BDBM50543391 (CHEMBL4638277) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/m0/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	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543390 (CHEMBL4643319) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/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	2	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50244440 (CHEMBL4065122) Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1 |r| Show InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543377 (CHEMBL4644207) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO |r| Show InChI InChI=1S/C28H30FN5O4/c1-28(2)11-15-9-22-27(38)34(7-6-33(22)23(15)12-28)24-19(14-35)17(4-5-30-24)16-8-21(26(37)32(3)13-16)31-25(36)18-10-20(18)29/h4-5,8-9,13,18,20,35H,6-7,10-12,14H2,1-3H3,(H,31,36)/t18-,20+/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	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543383 (CHEMBL4634904) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543382 (CHEMBL4648439) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m0/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	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543378 (CHEMBL4644448) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO |r| Show InChI InChI=1S/C28H30FN5O4/c1-28(2)11-15-9-22-27(38)34(7-6-33(22)23(15)12-28)24-19(14-35)17(4-5-30-24)16-8-21(26(37)32(3)13-16)31-25(36)18-10-20(18)29/h4-5,8-9,13,18,20,35H,6-7,10-12,14H2,1-3H3,(H,31,36)/t18-,20+/m0/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	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543381 (CHEMBL4641507) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI InChI=1S/C28H28FN5O4/c1-28(2,3)18-9-16-12-31-34(27(38)23(16)21(29)11-18)24-20(14-35)19(7-8-30-24)17-10-22(26(37)33(4)13-17)32-25(36)15-5-6-15/h7-13,15,35H,5-6,14H2,1-4H3,(H,32,36)	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	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543387 (CHEMBL4646964) Show SMILES Cn1nc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C27H26F2N6O4/c1-27(2,3)14-7-13-11-31-35(26(39)22(13)19(29)8-14)23-17(12-36)15(5-6-30-23)20-10-21(25(38)34(4)33-20)32-24(37)16-9-18(16)28/h5-8,10-11,16,18,36H,9,12H2,1-4H3,(H,32,37)/t16-,18+/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	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543366 (CHEMBL4644856) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H31N5O4/c1-28(2)12-17-11-22-27(37)33(9-8-32(22)23(17)13-28)24-20(15-34)19(6-7-29-24)18-10-21(26(36)31(3)14-18)30-25(35)16-4-5-16/h6-7,10-11,14,16,34H,4-5,8-9,12-13,15H2,1-3H3,(H,30,35)	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	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543385 (CHEMBL4638307) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/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	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543380 (CHEMBL4649410) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(c1CO)-n1ncc2c3CCCCc3sc2c1=O Show InChI InChI=1S/C26H25N5O4S/c1-30-12-15(10-20(25(30)34)29-24(33)14-6-7-14)16-8-9-27-23(19(16)13-32)31-26(35)22-18(11-28-31)17-4-2-3-5-21(17)36-22/h8-12,14,32H,2-7,13H2,1H3,(H,29,33)	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	7.70	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50244440 (CHEMBL4065122) Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1 |r| Show InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543371 (CHEMBL4638562) Show SMILES Cn1cc(cc(NC(=O)C2CCC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C29H33N5O4/c1-29(2)13-18-12-23-28(38)34(10-9-33(23)24(18)14-29)25-21(16-35)20(7-8-30-25)19-11-22(27(37)32(3)15-19)31-26(36)17-5-4-6-17/h7-8,11-12,15,17,35H,4-6,9-10,13-14,16H2,1-3H3,(H,31,36)	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543368 (CHEMBL4648782) Show SMILES CCC(=O)Nc1cc(cn(C)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C27H31N5O4/c1-5-23(34)29-20-10-17(14-30(4)25(20)35)18-6-7-28-24(19(18)15-33)32-9-8-31-21(26(32)36)11-16-12-27(2,3)13-22(16)31/h6-7,10-11,14,33H,5,8-9,12-13,15H2,1-4H3,(H,29,34)	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	14	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543367 (CHEMBL4646782) Show SMILES CC(=O)Nc1cc(cn(C)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C26H29N5O4/c1-15(33)28-20-9-17(13-29(4)24(20)34)18-5-6-27-23(19(18)14-32)31-8-7-30-21(25(31)35)10-16-11-26(2,3)12-22(16)30/h5-6,9-10,13,32H,7-8,11-12,14H2,1-4H3,(H,28,33)	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	15	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543372 (CHEMBL4647342) Show SMILES Cn1cc(cc(NC(=O)CC2CC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C29H33N5O4/c1-29(2)13-18-12-23-28(38)34(9-8-33(23)24(18)14-29)26-21(16-35)20(6-7-30-26)19-11-22(27(37)32(3)15-19)31-25(36)10-17-4-5-17/h6-7,11-12,15,17,35H,4-5,8-10,13-14,16H2,1-3H3,(H,31,36)	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	22	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543386 (CHEMBL4647569) Show SMILES Cn1cc(nc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C27H26F2N6O4/c1-27(2,3)14-7-13-10-31-35(25(38)21(13)19(29)8-14)23-17(12-36)15(5-6-30-23)20-11-34(4)26(39)22(32-20)33-24(37)16-9-18(16)28/h5-8,10-11,16,18,36H,9,12H2,1-4H3,(H,32,33,37)/t16-,18+/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	26	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543384 (CHEMBL4633058) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/m0/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	32	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543390 (CHEMBL4643319) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/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	37	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543369 (CHEMBL4649614) Show SMILES CCCC(=O)Nc1cc(cn(C)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H33N5O4/c1-5-6-24(35)30-21-11-18(15-31(4)26(21)36)19-7-8-29-25(20(19)16-34)33-10-9-32-22(27(33)37)12-17-13-28(2,3)14-23(17)32/h7-8,11-12,15,34H,5-6,9-10,13-14,16H2,1-4H3,(H,30,35)	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	44	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543376 (CHEMBL4636316) Show SMILES Cn1cc(cc(NC(=O)C2(F)CC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H30FN5O4/c1-27(2)12-16-11-21-25(37)34(9-8-33(21)22(16)13-27)23-19(15-35)18(4-7-30-23)17-10-20(24(36)32(3)14-17)31-26(38)28(29)5-6-28/h4,7,10-11,14,35H,5-6,8-9,12-13,15H2,1-3H3,(H,31,38)	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	60	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543373 (CHEMBL4640083) Show SMILES Cn1cc(cc(NC(=O)C2COC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H31N5O5/c1-28(2)10-16-9-22-27(37)33(7-6-32(22)23(16)11-28)24-20(13-34)19(4-5-29-24)17-8-21(26(36)31(3)12-17)30-25(35)18-14-38-15-18/h4-5,8-9,12,18,34H,6-7,10-11,13-15H2,1-3H3,(H,30,35)	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	74	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543374 (CHEMBL4638921) Show SMILES COCC(=O)Nc1cc(cn(C)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C27H31N5O5/c1-27(2)11-16-10-21-26(36)32(8-7-31(21)22(16)12-27)24-19(14-33)18(5-6-28-24)17-9-20(25(35)30(3)13-17)29-23(34)15-37-4/h5-6,9-10,13,33H,7-8,11-12,14-15H2,1-4H3,(H,29,34)	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	74	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543383 (CHEMBL4634904) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543381 (CHEMBL4641507) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI InChI=1S/C28H28FN5O4/c1-28(2,3)18-9-16-12-31-34(27(38)23(16)21(29)11-18)24-20(14-35)19(7-8-30-24)17-10-22(26(37)33(4)13-17)32-25(36)15-5-6-15/h7-13,15,35H,5-6,14H2,1-4H3,(H,32,36)	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	78	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543379 (CHEMBL4638609) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(N2CCc3c(cc4CCCCn34)C2=O)c1CO Show InChI InChI=1S/C27H29N5O4/c1-30-14-17(12-22(27(30)36)29-25(34)16-5-6-16)19-7-9-28-24(21(19)15-33)32-11-8-23-20(26(32)35)13-18-4-2-3-10-31(18)23/h7,9,12-14,16,33H,2-6,8,10-11,15H2,1H3,(H,29,34)	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	98	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543385 (CHEMBL4638307) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/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	110	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543391 (CHEMBL4638277) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/m0/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	125	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543366 (CHEMBL4644856) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H31N5O4/c1-28(2)12-17-11-22-27(37)33(9-8-32(22)23(17)13-28)24-20(15-34)19(6-7-29-24)18-10-21(26(36)31(3)14-18)30-25(35)16-4-5-16/h6-7,10-11,14,16,34H,4-5,8-9,12-13,15H2,1-3H3,(H,30,35)	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	140	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543382 (CHEMBL4648439) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m0/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	180	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543370 (CHEMBL4639728) Show SMILES CC(C)C(=O)Nc1cc(cn(C)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H33N5O4/c1-16(2)25(35)30-21-10-18(14-31(5)26(21)36)19-6-7-29-24(20(19)15-34)33-9-8-32-22(27(33)37)11-17-12-28(3,4)13-23(17)32/h6-7,10-11,14,16,34H,8-9,12-13,15H2,1-5H3,(H,30,35)	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	200	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543387 (CHEMBL4646964) Show SMILES Cn1nc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C27H26F2N6O4/c1-27(2,3)14-7-13-11-31-35(26(39)22(13)19(29)8-14)23-17(12-36)15(5-6-30-23)20-10-21(25(38)34(4)33-20)32-24(37)16-9-18(16)28/h5-8,10-11,16,18,36H,9,12H2,1-4H3,(H,32,37)/t16-,18+/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	214	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543389 (CHEMBL4643339) Show SMILES Cn1cc(cc(NC(=O)c2cccnc2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C30H30N6O4/c1-30(2)13-19-12-24-29(40)36(10-9-35(24)25(19)14-30)26-22(17-37)21(6-8-32-26)20-11-23(28(39)34(3)16-20)33-27(38)18-5-4-7-31-15-18/h4-8,11-12,15-16,37H,9-10,13-14,17H2,1-3H3,(H,33,38)	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	280	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543375 (CHEMBL4646580) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2CCCO2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO |r| Show InChI InChI=1S/C29H33N5O5/c1-29(2)13-17-12-22-28(38)34(9-8-33(22)23(17)14-29)25-20(16-35)19(6-7-30-25)18-11-21(27(37)32(3)15-18)31-26(36)24-5-4-10-39-24/h6-7,11-12,15,24,35H,4-5,8-10,13-14,16H2,1-3H3,(H,31,36)/t24-/m0/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	320	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543384 (CHEMBL4633058) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20-/m0/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	326	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543365 (CHEMBL4638802) Show SMILES Cn1cc(cc(N)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C24H27N5O3/c1-24(2)10-14-9-19-23(32)29(7-6-28(19)20(14)11-24)21-17(13-30)16(4-5-26-21)15-8-18(25)22(31)27(3)12-15/h4-5,8-9,12,30H,6-7,10-11,13,25H2,1-3H3	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	360	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543388 (CHEMBL4643297) Show SMILES Cn1cc(cc(NC(=O)C2(O)CC2)c1=O)-c1ccnc(N2CCn3c4CC(C)(C)Cc4cc3C2=O)c1CO Show InChI InChI=1S/C28H31N5O5/c1-27(2)12-16-11-21-25(36)33(9-8-32(21)22(16)13-27)23-19(15-34)18(4-7-29-23)17-10-20(24(35)31(3)14-17)30-26(37)28(38)5-6-28/h4,7,10-11,14,34,38H,5-6,8-9,12-13,15H2,1-3H3,(H,30,37)	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	410	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543380 (CHEMBL4649410) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(c1CO)-n1ncc2c3CCCCc3sc2c1=O Show InChI InChI=1S/C26H25N5O4S/c1-30-12-15(10-20(25(30)34)29-24(33)14-6-7-14)16-8-9-27-23(19(16)13-32)31-26(35)22-18(11-28-31)17-4-2-3-5-21(17)36-22/h8-12,14,32H,2-7,13H2,1H3,(H,29,33)	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	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50543383 (CHEMBL4634904) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human ERG by automated patch clamp assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50543390 (CHEMBL4643319) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human ERG by automated patch clamp assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50543379 (CHEMBL4638609) Show SMILES Cn1cc(cc(NC(=O)C2CC2)c1=O)-c1ccnc(N2CCc3c(cc4CCCCn34)C2=O)c1CO Show InChI InChI=1S/C27H29N5O4/c1-30-14-17(12-22(27(30)36)29-25(34)16-5-6-16)19-7-9-28-24(21(19)15-33)32-11-8-23-20(26(32)35)13-18-4-2-3-10-31(18)23/h7,9,12-14,16,33H,2-6,8,10-11,15H2,1H3,(H,29,34)	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	>4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 an...				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Cytochrome P450 4B1 (Homo sapiens)	BDBM50244440 (CHEMBL4065122) Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1 |r| Show InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP450				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50543391 (CHEMBL4638277) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1cc(F)cc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C29H27F3N4O4/c1-29(2,3)16-5-14-11-33-36(28(40)25(14)22(32)7-16)24-9-17(30)8-18(20(24)13-37)15-6-23(27(39)35(4)12-15)34-26(38)19-10-21(19)31/h5-9,11-12,19,21,37H,10,13H2,1-4H3,(H,34,38)/t19-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human ERG by automated patch clamp assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Cytochrome P450 4B1 (Homo sapiens)	BDBM50543383 (CHEMBL4634904) Show SMILES Cn1cc(cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human liver microsome CYP450				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50543382 (CHEMBL4648439) Show SMILES Cn1cc(cc(NC(=O)[C@H]2C[C@H]2F)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C |r| Show InChI InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human ERG by automated patch clamp assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50244440 (CHEMBL4065122) Show SMILES C[C@H]1CN(CCN1c1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(N3CCn4c5CC(C)(C)Cc5cc4C3=O)c2CO)nc1)C1COC1 |r| Show InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human ERG by automated patch clamp assay				ACS Med Chem Lett 11: 1588-1597 (2020) Article DOI: 10.1021/acsmedchemlett.0c00249 BindingDB Entry DOI: 10.7270/Q23J3HJK
					More data for this Ligand-Target Pair