BDBM50531732 CHEMBL4455140

SMILES: OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I

InChI Key: InChIKey=KHWSEDWCLNPYBR-UHFFFAOYSA-N

Data: 7 IC50

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 7 hits for monomerid = 50531732   

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
Thymidine phosphorylase (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by...				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by HPLC-MS/MS analysis				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes by HPLC-MS/MS analysis				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes by HPLC-MS/MS analysis				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes by HPLC-MS/MS analysis				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes by HPLC-MS/MS analysis				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50531732 (CHEMBL4455140) Show SMILES OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I Show InChI InChI=1S/C8H12IN3O4/c9-6-5(1-10-4(2-13)3-14)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal do Pampa Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes by HPLC-MS/MS analysis				J Med Chem 62: 1231-1245 (2019) Article DOI: 10.1021/acs.jmedchem.8b01305
					More data for this Ligand-Target Pair