BDBM50111438 3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester::CHEMBL290548::N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methoxy)carbonyl]-2-piperazineacetamide

SMILES: COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1

InChI Key: InChIKey=NVYMEDQKBQMAKF-UHFFFAOYSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50111438   

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
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50111438 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methy...) Show SMILES COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1 Show InChI InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding against the partially purified human Inducible nitric oxide synthase				J Med Chem 45: 1543-58 (2002) BindingDB Entry DOI: 10.7270/Q2CN74ND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50111438 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methy...) Show SMILES COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1 Show InChI InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibitory activity against the partially purified human Inducible nitric oxide synthase				J Med Chem 45: 1543-58 (2002) BindingDB Entry DOI: 10.7270/Q2CN74ND
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50111438 (3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methy...) Show SMILES COC(=O)N1CCN(C(CC(=O)NCc2ccc3OCOc3c2)C1)c1ccnc(n1)-n1ccnc1 Show InChI InChI=1S/C23H25N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,26,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences Curated by ChEMBL					Assay Description Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation				J Med Chem 50: 1146-57 (2007) Article DOI: 10.1021/jm061319i BindingDB Entry DOI: 10.7270/Q2SX6CWJ
					More data for this Ligand-Target Pair				3D Structure (crystal)