BDBM50138819 CHEMBL3753837::US10233190, Example 1357

SMILES: OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1

InChI Key: InChIKey=AKOIXTSNUPHRQM-UHFFFAOYSA-N

Data: 7 IC50  3 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 10 hits for monomerid = 50138819   

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
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis				J Med Chem 59: 282-93 (2016) BindingDB Entry DOI: 10.7270/Q28917QW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	n/a	n/a	55	n/a	n/a	n/a	n/a
National Health Research Institutes Curated by ChEMBL					Assay Description Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs				J Med Chem 59: 282-93 (2016) BindingDB Entry DOI: 10.7270/Q28917QW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bayer HealthCare Pharmaceuticals Corporation					Assay Description The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; ...				J Med Chem 50: 984-1000 (2007) BindingDB Entry DOI: 10.7270/Q26H4KQM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2B6 (unknown origin)				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins b...				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair				3D Structure (crystal)
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	KEGG GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50138819 (CHEMBL3753837 | US10233190, Example 1357) Show SMILES OC(CC1c2c(cccc2F)-c2cncn12)C1CCCCC1 Show InChI InChI=1S/C18H21FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15,17,22H,1-3,5-6,9H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
NewLink Genetics Corporation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate				J Med Chem 62: 6705-6733 (2019) Article DOI: 10.1021/acs.jmedchem.9b00662
					More data for this Ligand-Target Pair