BDBM50336715 4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiazol-2-yl-benzamide::CHEMBL1671936

SMILES: CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1

InChI Key: InChIKey=KEUJAGGJGBWRFC-UHFFFAOYSA-N

Data: 4 KI  5 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 = 50336715   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-MRS1754 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 60 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO-K1 cells after 60 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C9 after 45 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C19 after 45 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2D6 after 45 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of recombinant CYP3A4 after 30 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50336715 (4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...) Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1 Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Inhibition of recombinant CYP1A2 after 28 mins				J Med Chem 54: 751-64 (2012) Article DOI: 10.1021/jm1008659 BindingDB Entry DOI: 10.7270/Q23X87N9
					More data for this Ligand-Target Pair