BDBM50121391 CHEMBL3622137

SMILES: CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1

InChI Key: InChIKey=IHSTUTBJVPZZHZ-UHFFFAOYSA-N

Data: 10 IC50  1 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 11 hits for monomerid = 50121391   

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 JAK2 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) using 5-FAMKKKKEEIYFFFG-OH as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant Src (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Death-associated protein kinase 1 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant DAPK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant JAK3 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of JAK2 in human SET2 cells assessed as inhibition of cell proliferation after 72 hrs by [3H]-thymidine incorporation assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase Fyn (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant Fyn (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant LCK (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Inhibition of recombinant JAK1 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM50121391 (CHEMBL3622137) Show SMILES CCn1c(cc2c1nc(Nc1nc(C)c(C)s1)c1ncn(C)c21)C(=O)N(C1CC1)C1CC1 Show InChI InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.60E+4	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research& Development Curated by ChEMBL					Assay Description Activation of PXR (unknown origin)				ACS Med Chem Lett 6: 845-9 (2015) BindingDB Entry DOI: 10.7270/Q2Q2421M
					More data for this Ligand-Target Pair