BDBM111939 US8618107, 105

SMILES: Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO

InChI Key: InChIKey=QAESSIFTPVEYRY-UHFFFAOYSA-N

Data: 1 KI  4 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 111939   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States. Curated by ChEMBL					Assay Description Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay				ACS Med Chem Lett 8: 608-613 (2017) Article DOI: 10.1021/acsmedchemlett.7b00103 BindingDB Entry DOI: 10.7270/Q24M96ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells prein...				ACS Med Chem Lett 8: 608-613 (2017) Article DOI: 10.1021/acsmedchemlett.7b00103 BindingDB Entry DOI: 10.7270/Q24M96ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Mus musculus)	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States. Curated by ChEMBL					Assay Description Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction pre...				ACS Med Chem Lett 8: 608-613 (2017) Article DOI: 10.1021/acsmedchemlett.7b00103 BindingDB Entry DOI: 10.7270/Q24M96ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States. Curated by ChEMBL					Assay Description Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells prein...				ACS Med Chem Lett 8: 608-613 (2017) Article DOI: 10.1021/acsmedchemlett.7b00103 BindingDB Entry DOI: 10.7270/Q24M96ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States. Curated by ChEMBL					Assay Description Inhibition of BTK in human B-cells assessed as decrease in BCR-stimulated B-cell proliferation after 8 hrs by [3H]-thymidine incorporation assay				ACS Med Chem Lett 8: 608-613 (2017) Article DOI: 10.1021/acsmedchemlett.7b00103 BindingDB Entry DOI: 10.7270/Q24M96ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.5	n/a
Gilead Connecticut, Inc.; Genentech, Inc. US Patent					Assay Description A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen ass...				US Patent US8618107 (2013) BindingDB Entry DOI: 10.7270/Q2T72G3C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM111939 (US8618107, 105) Show SMILES Cn1cc(cc(Nc2ccncn2)c1=O)-c1cccc(N2CCc3c4CC(C)(C)Cc4sc3C2=O)c1CO Show InChI InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	33	n/a	n/a	n/a	n/a
Genentech, Inc., Research and Early Development, 1 DNA Way, South San Francisco, California 94080, United States. Curated by ChEMBL					Assay Description Inhibition of BTK in human monocytes assessed as inhibition of FCgammaR activation-induced TNFalpha production by ELISA				ACS Med Chem Lett 8: 608-613 (2017) Article DOI: 10.1021/acsmedchemlett.7b00103 BindingDB Entry DOI: 10.7270/Q24M96ZH
					More data for this Ligand-Target Pair				3D Structure (crystal)