BDBM50035810 CHEMBL3359927

SMILES: C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O

InChI Key: InChIKey=UPBRYBJZTWHUQK-RISCZKNCSA-N

Data: 9 IC50

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 9 hits for monomerid = 50035810   

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
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (unknown origin)				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of JAK1 (unknown origin) bycaliper assay				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of TYK2 (unknown origin) by caliper assay				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of JAK2 (unknown origin) by caliper assay				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of JAK3 (unknown origin) by filter assay				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50035810 (CHEMBL3359927) Show SMILES C[C@]1(F)CCC[C@H]1Nc1c(cnn2cccc12)C(N)=O |r| Show InChI InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 24: 5721-6 (2014) Article DOI: 10.1016/j.bmcl.2014.10.061 BindingDB Entry DOI: 10.7270/Q2D79D1K
					More data for this Ligand-Target Pair