Found 3 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase BTK' and Ligand = 'BDBM467457' 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)) | BDBM467457
(N-(1-Acryloylazetidin-3-yl)-5-(2-methyl-4-phenoxyp...)Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)NC4CN(C4)C(=O)C=C)c([nH]c1=O)c23 |(-1.18,3.85,;-2.51,3.08,;-3.85,3.85,;-5.18,3.08,;-6.52,3.85,;-7.85,3.08,;-9.18,3.85,;-10.52,3.08,;-10.52,1.54,;-9.18,.77,;-7.85,1.54,;-5.18,1.54,;-3.85,.77,;-2.51,1.54,;-1.18,.77,;-1.18,-.77,;-2.51,-1.54,;-2.51,-3.08,;-1.18,-3.85,;.15,-3.08,;1.62,-3.56,;2.18,-2.24,;3.72,-2.24,;4.49,-3.57,;4.49,-.9,;6.03,-.9,;7.12,-1.99,;8.21,-.9,;7.12,.18,;9.75,-.9,;10.52,.43,;10.52,-2.24,;9.75,-3.57,;1.49,-.77,;1.49,.77,;.15,1.54,;.15,3.08,;.15,-1.54,)| Show InChI InChI=1S/C28H23N5O4S/c1-3-22(34)32-14-17(15-32)30-26(35)25-24-23-21(11-12-29-27(23)38-25)33(28(36)31-24)20-10-9-19(13-16(20)2)37-18-7-5-4-6-8-18/h3-13,17H,1,14-15H2,2H3,(H,30,35)(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
| 141 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition con... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM467457
(N-(1-Acryloylazetidin-3-yl)-5-(2-methyl-4-phenoxyp...)Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)NC4CN(C4)C(=O)C=C)c([nH]c1=O)c23 |(-1.18,3.85,;-2.51,3.08,;-3.85,3.85,;-5.18,3.08,;-6.52,3.85,;-7.85,3.08,;-9.18,3.85,;-10.52,3.08,;-10.52,1.54,;-9.18,.77,;-7.85,1.54,;-5.18,1.54,;-3.85,.77,;-2.51,1.54,;-1.18,.77,;-1.18,-.77,;-2.51,-1.54,;-2.51,-3.08,;-1.18,-3.85,;.15,-3.08,;1.62,-3.56,;2.18,-2.24,;3.72,-2.24,;4.49,-3.57,;4.49,-.9,;6.03,-.9,;7.12,-1.99,;8.21,-.9,;7.12,.18,;9.75,-.9,;10.52,.43,;10.52,-2.24,;9.75,-3.57,;1.49,-.77,;1.49,.77,;.15,1.54,;.15,3.08,;.15,-1.54,)| Show InChI InChI=1S/C28H23N5O4S/c1-3-22(34)32-14-17(15-32)30-26(35)25-24-23-21(11-12-29-27(23)38-25)33(28(36)31-24)20-10-9-19(13-16(20)2)37-18-7-5-4-6-8-18/h3-13,17H,1,14-15H2,2H3,(H,30,35)(H,31,36) | 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 | 63.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutica NV
US Patent
| Assay Description TBD |
US Patent US10800792 (2020)
BindingDB Entry DOI: 10.7270/Q2N019K7 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Mus musculus) | BDBM467457
(N-(1-Acryloylazetidin-3-yl)-5-(2-methyl-4-phenoxyp...)Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)NC4CN(C4)C(=O)C=C)c([nH]c1=O)c23 |(-1.18,3.85,;-2.51,3.08,;-3.85,3.85,;-5.18,3.08,;-6.52,3.85,;-7.85,3.08,;-9.18,3.85,;-10.52,3.08,;-10.52,1.54,;-9.18,.77,;-7.85,1.54,;-5.18,1.54,;-3.85,.77,;-2.51,1.54,;-1.18,.77,;-1.18,-.77,;-2.51,-1.54,;-2.51,-3.08,;-1.18,-3.85,;.15,-3.08,;1.62,-3.56,;2.18,-2.24,;3.72,-2.24,;4.49,-3.57,;4.49,-.9,;6.03,-.9,;7.12,-1.99,;8.21,-.9,;7.12,.18,;9.75,-.9,;10.52,.43,;10.52,-2.24,;9.75,-3.57,;1.49,-.77,;1.49,.77,;.15,1.54,;.15,3.08,;.15,-1.54,)| Show InChI InChI=1S/C28H23N5O4S/c1-3-22(34)32-14-17(15-32)30-26(35)25-24-23-21(11-12-29-27(23)38-25)33(28(36)31-24)20-10-9-19(13-16(20)2)37-18-7-5-4-6-8-18/h3-13,17H,1,14-15H2,2H3,(H,30,35)(H,31,36) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of BTK in C57Bl/6 mouse splenocyte assessed as reduction in anti-IgM-induced CD69 expression incubated for 1 hr followed anti-IgM stimulat... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00044 BindingDB Entry DOI: 10.7270/Q25D8WM5 |
More data for this Ligand-Target Pair | |