BDBM29026 CHEMBL142996::cyanocyclopropylpropenamide, 11

SMILES: O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1

InChI Key: InChIKey=DIIHYLMEQKHUBY-UHFFFAOYSA-N

Data: 2 KI  4 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 4 hits for monomerid = 29026   

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
Dihydroorotate dehydrogenase (Homo sapiens (Human))	BDBM29026 (CHEMBL142996 | cyanocyclopropylpropenamide, 11) Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1 Show InChI InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,17H,6-7H2,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEBI CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	7	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
University of Leeds					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				J Med Chem 52: 2683-93 (2009) Article DOI: 10.1021/jm800963t BindingDB Entry DOI: 10.7270/Q2PN93ZK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (quinone), mitochondrial (Plasmodium falciparum (isolate 3D7))	BDBM29026 (CHEMBL142996 | cyanocyclopropylpropenamide, 11) Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1 Show InChI InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,17H,6-7H2,(H,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEBI CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.60E+4	-6.25	2.24E+5	n/a	n/a	n/a	n/a	8.0	25
University of Leeds					Assay Description The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...				J Med Chem 52: 2683-93 (2009) Article DOI: 10.1021/jm800963t BindingDB Entry DOI: 10.7270/Q2PN93ZK
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydroorotate Dehydrogenase (DHODH) (Rattus norvegicus (rat))	BDBM29026 (CHEMBL142996 | cyanocyclopropylpropenamide, 11) Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1 Show InChI InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,17H,6-7H2,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEBI CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by ChEMBL					Assay Description Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat				J Med Chem 39: 4608-21 (1996) Article DOI: 10.1021/jm9604437 BindingDB Entry DOI: 10.7270/Q20G3KSX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydroorotate dehydrogenase (Mus musculus)	BDBM29026 (CHEMBL142996 | cyanocyclopropylpropenamide, 11) Show SMILES O=C(Nc1ccc(cc1)-c1ccccc1)C(C#N)C(=O)C1CC1 Show InChI InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,17H,6-7H2,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	CHEBI CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by ChEMBL					Assay Description Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse				J Med Chem 39: 4608-21 (1996) Article DOI: 10.1021/jm9604437 BindingDB Entry DOI: 10.7270/Q20G3KSX
					More data for this Ligand-Target Pair