Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50012415   

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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127862 BindingDB Entry DOI: 10.7270/Q21V5JNK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50521316 (CHEMBL4560385) Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(F)cc2F)cc1)[C@@H]1CCCN(C1)C#N |r| Show InChI InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)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)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127862 BindingDB Entry DOI: 10.7270/Q21V5JNK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50557485 (Prn-1008 | Prn1008 | Rilzabrutinib) Show SMILES CC(C)(\C=C(/C#N)C(=O)N1CCC[C@H](C1)n1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc12)N1CCN(CC1)C1COC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127862 BindingDB Entry DOI: 10.7270/Q21V5JNK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50369724 (HM71224 | Ly3337641 | Poseltinib) Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3occc3n2)cc1 Show InChI InChI=1S/C26H26N6O3/c1-3-23(33)27-19-5-4-6-21(17-19)35-25-24-22(11-16-34-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127862 BindingDB Entry DOI: 10.7270/Q21V5JNK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50557484 (ABBV-105 | ABBV105 | Elsubrutinib) Show SMILES NC(=O)c1ccc([C@@H]2CCCN(C2)C(=O)C=C)c2cc[nH]c12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BTK (unknown origin) One-hour enzymatic assay without pre-incubation				Citation and Details Article DOI: 10.1016/j.bmcl.2021.127862 BindingDB Entry DOI: 10.7270/Q21V5JNK
					More data for this Ligand-Target Pair