Compile Data Set for Download or QSAR

Found 64 hits Enz. Inhib. hit(s) with all data for entry = 50016318   

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))	BDBM255355 (US9481682, 105) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CN(CC(=O)N2C1)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C34H29F3N8O3/c35-34(36,37)24-12-13-39-26(16-24)41-32(47)21-8-6-20(7-9-21)28-29-30(38)40-14-15-44(29)31(42-28)23-10-11-25-18-43(19-27(46)45(25)17-23)33(48)22-4-2-1-3-5-22/h1-9,12-16,23,25H,10-11,17-19H2,(H2,38,40)(H,39,41,47)/t23-,25+/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	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM255335 (US9481682, 85) Show SMILES COc1cc(ccc1-c1nc([C@@H]2CC[C@H]3CN(CC(=O)N3C2)C(=O)c2ccncc2)n2ccnc(N)c12)C(=O)Nc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C34H30F3N9O4/c1-50-25-14-20(32(48)42-26-15-22(8-11-40-26)34(35,36)37)3-5-24(25)28-29-30(38)41-12-13-45(29)31(43-28)21-2-4-23-17-44(18-27(47)46(23)16-21)33(49)19-6-9-39-10-7-19/h3,5-15,21,23H,2,4,16-18H2,1H3,(H2,38,41)(H,40,42,48)/t21-,23+/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	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594234 (CHEMBL5200336) Show SMILES Cc1cc(C(N)=O)c2[nH]c3cc(ccc3c2c1-c1cccc(c1O)-n1c(=O)[nH]c2c(F)cccc2c1=O)C(C)(C)O |(3.12,1.54,;1.79,2.31,;1.79,3.85,;.47,4.61,;.47,6.15,;1.8,6.92,;-.87,6.92,;-.86,3.85,;-2.33,4.32,;-3.23,3.08,;-4.77,2.91,;-5.39,1.5,;-4.49,.27,;-2.95,.43,;-2.33,1.83,;-.86,2.31,;.47,1.55,;.47,.01,;-.87,-.77,;-.86,-2.31,;.47,-3.07,;1.8,-2.3,;1.8,-.76,;3.14,.01,;3.13,-3.07,;3.13,-4.61,;1.8,-5.38,;4.47,-5.38,;5.8,-4.61,;7.14,-5.38,;7.14,-6.92,;8.47,-4.6,;8.47,-3.07,;7.13,-2.3,;5.8,-3.07,;4.47,-2.3,;4.47,-.76,;-6.93,1.5,;-7.7,.17,;-7.7,2.84,;-8.47,1.5,)| Show InChI	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594232 (CHEMBL5171706) Show SMILES OC[C@H]1CCC[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)O1 |r| Show InChI	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	0.390	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
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	0.720	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594232 (CHEMBL5171706) Show SMILES OC[C@H]1CCC[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)O1 |r| Show InChI	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	0.850	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594233 (CHEMBL5175002) Show SMILES [H][C@]12CCC(=O)N1C[C@H](CC2)c1nc(-c2ccc(cc2OCCO)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI	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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM255370 (US9481682, 121) Show SMILES Nc1nccn2c(nc(-c3ccc(cc3OC3CC3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1 |r| Show InChI InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-10-35-23(14-18)37-29(42)16-2-7-21(22(13-16)43-20-5-6-20)25-26-27(34)36-11-12-39(26)28(38-25)17-1-3-19-4-8-24(41)40(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594227 (CHEMBL5169992) Show SMILES CN1CCn2nc(Nc3cc(nn4ccnc34)-c3ccnc(N4CCn5c6CCCCc6cc5C4=O)c3CO)cc2C1 Show InChI	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	2.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594229 (CHEMBL5177238) Show SMILES Cc1cc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI	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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594229 (CHEMBL5177238) Show SMILES Cc1cc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI	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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594227 (CHEMBL5169992) Show SMILES CN1CCn2nc(Nc3cc(nn4ccnc34)-c3ccnc(N4CCn5c6CCCCc6cc5C4=O)c3CO)cc2C1 Show InChI	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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
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	4.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594228 (CHEMBL5197089) Show SMILES CCC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI	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	4.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594228 (CHEMBL5197089) Show SMILES CCC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI	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	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594230 (CHEMBL5187230) Show SMILES Cc1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI	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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
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	5.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594223 (CHEMBL5195670) Show SMILES Nc1ncnc2n(C3CCN(C3)C(=O)C=C)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 Show InChI	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	5.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594226 (CHEMBL5206888) Show SMILES COCCN1CCn2nc(Nc3cc(cn(C)c3=O)-c3ccnc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)cc2C1 Show InChI	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	5.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594230 (CHEMBL5187230) Show SMILES Cc1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI	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	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594226 (CHEMBL5206888) Show SMILES COCCN1CCn2nc(Nc3cc(cn(C)c3=O)-c3ccnc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)cc2C1 Show InChI	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	6.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594231 (CHEMBL5195945) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI	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	7.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594231 (CHEMBL5195945) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI	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	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594231 (CHEMBL5195945) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI	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	7.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594226 (CHEMBL5206888) Show SMILES COCCN1CCn2nc(Nc3cc(cn(C)c3=O)-c3ccnc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)cc2C1 Show InChI	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	7.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594230 (CHEMBL5187230) Show SMILES Cc1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI	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	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594227 (CHEMBL5169992) Show SMILES CN1CCn2nc(Nc3cc(nn4ccnc34)-c3ccnc(N4CCn5c6CCCCc6cc5C4=O)c3CO)cc2C1 Show InChI	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	8.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594227 (CHEMBL5169992) Show SMILES CN1CCn2nc(Nc3cc(nn4ccnc34)-c3ccnc(N4CCn5c6CCCCc6cc5C4=O)c3CO)cc2C1 Show InChI	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	8.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594229 (CHEMBL5177238) Show SMILES Cc1cc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI	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	9.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594229 (CHEMBL5177238) Show SMILES Cc1cc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI	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	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594235 (CHEMBL5204333) Show SMILES [H][C@]12CCC(=O)N1C[C@H](CC2)c1nc(-c2ccc(cc2OCc2ccccc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r| Show InChI	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	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594227 (CHEMBL5169992) Show SMILES CN1CCn2nc(Nc3cc(nn4ccnc34)-c3ccnc(N4CCn5c6CCCCc6cc5C4=O)c3CO)cc2C1 Show InChI	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	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594225 (CHEMBL5198054) Show SMILES CC#CC(=O)N1CCCC1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 Show InChI	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	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594230 (CHEMBL5187230) Show SMILES Cc1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI	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	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594226 (CHEMBL5206888) Show SMILES COCCN1CCn2nc(Nc3cc(cn(C)c3=O)-c3ccnc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)cc2C1 Show InChI	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	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50161162 (AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...) Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1 Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
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	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM200826 (US9233111, 37) Show SMILES CN(C)C(=O)N1CCC(=CC1)c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c1CO |c:8| Show InChI InChI=1S/C32H36N6O3/c1-32(2,3)22-11-9-21(10-12-22)30(40)36-26-8-6-7-23(25(26)18-39)28-24-17-27(35-29(24)34-19-33-28)20-13-15-38(16-14-20)31(41)37(4)5/h6-13,17,19,39H,14-16,18H2,1-5H3,(H,36,40)(H,33,34,35)	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	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594228 (CHEMBL5197089) Show SMILES CCC(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnc12 |r| Show InChI	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	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594230 (CHEMBL5187230) Show SMILES Cc1ccc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nc1 Show InChI	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	36	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594226 (CHEMBL5206888) Show SMILES COCCN1CCn2nc(Nc3cc(cn(C)c3=O)-c3ccnc(N4CCn5c6CC(C)(C)Cc6cc5C4=O)c3CO)cc2C1 Show InChI	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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594229 (CHEMBL5177238) Show SMILES Cc1cc(Nc2cc(cn(C)c2=O)-c2ccnc(c2CO)-n2ncc3cc(cc(F)c3c2=O)C(C)(C)C)nn1C Show InChI	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	38	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594231 (CHEMBL5195945) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1ccnc(c1CO)-n1ncc2cc(cc(F)c2c1=O)C(C)(C)C Show InChI	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	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50161162 (AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...) Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1 Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
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	66	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50161162 (AVL-292 | CC-292 | Spebrutinib | US10596172, Compo...) Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1 Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594223 (CHEMBL5195670) Show SMILES Nc1ncnc2n(C3CCN(C3)C(=O)C=C)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c12 Show InChI	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	174	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594224 (CHEMBL5201319) Show SMILES CCC(=O)N1CCC(C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O Show InChI	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	191	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594225 (CHEMBL5198054) Show SMILES CC#CC(=O)N1CCCC1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 Show InChI	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	207	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50594224 (CHEMBL5201319) Show SMILES CCC(=O)N1CCC(C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O Show InChI	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	219	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00030 BindingDB Entry DOI: 10.7270/Q2FX7FHQ
					More data for this Ligand-Target Pair

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