BDBM50113979 CHEMBL3605558

SMILES: CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N

InChI Key: InChIKey=BBYGAEPKKAXIBP-GFCCVEGCSA-N

Data: 7 IC50  1 EC50

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 8 hits for monomerid = 50113979   

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 2D6 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Sphingosine 1-phosphate receptor 1 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50113979 (CHEMBL3605558) Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N |r| Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method				J Med Chem 58: 7057-75 (2015) BindingDB Entry DOI: 10.7270/Q2Z89F6J
					More data for this Ligand-Target Pair