BDBM50448621 CHEMBL3127521

SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1

InChI Key: InChIKey=YERMBKYNILMCNC-UXHICEINSA-N

Data: 13 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 13 hits for monomerid = 50448621   

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 2C9 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Reversible inhibition of CYP2C9 in human liver microsomes using (S)- warfarin as substrate by LC-MS/MS analysis				J Med Chem 57: 770-92 (2014) Article DOI: 10.1021/jm4015108 BindingDB Entry DOI: 10.7270/Q2BC412B
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Reversible inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate by LC-MS/MS analysis				J Med Chem 57: 770-92 (2014) Article DOI: 10.1021/jm4015108 BindingDB Entry DOI: 10.7270/Q2BC412B
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis				J Med Chem 57: 770-92 (2014) Article DOI: 10.1021/jm4015108 BindingDB Entry DOI: 10.7270/Q2BC412B
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis				J Med Chem 57: 770-92 (2014) Article DOI: 10.1021/jm4015108 BindingDB Entry DOI: 10.7270/Q2BC412B
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escherichia coli Rosetta DE3 using nicotinamide as substrate preincubated fo...				J Med Chem 57: 770-92 (2014) Article DOI: 10.1021/jm4015108 BindingDB Entry DOI: 10.7270/Q2BC412B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta (DE3) cells using nicotinamide as substrate incuba...				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50448621 (CHEMBL3127521) Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1ccccc1)[C@H]1C[C@@H]1c1cccnc1 |r| Show InChI InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate in presence of NADPH by LC-MS/MS analysis				J Med Chem 59: 8345-68 (2016) Article DOI: 10.1021/acs.jmedchem.6b00697 BindingDB Entry DOI: 10.7270/Q2KW5J0C
					More data for this Ligand-Target Pair