BDBM50100958 CHEMBL3329562

SMILES: C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1

InChI Key: InChIKey=DSTKQECXQMKQLN-WSDLNYQXSA-N

Data: 4 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 6 hits for monomerid = 50100958   

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
Inosine-5'-monophosphate dehydrogenase (Bacillus anthracis)	BDBM50100958 (CHEMBL3329562) Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brandeis University Curated by ChEMBL					Assay Description Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry				ACS Med Chem Lett 5: 846-50 (2014) Article DOI: 10.1021/ml500203p BindingDB Entry DOI: 10.7270/Q23J3FN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable (Cryptosporidium parvum)	BDBM50100958 (CHEMBL3329562) Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brandeis University Curated by ChEMBL					Assay Description Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry				ACS Med Chem Lett 5: 846-50 (2014) Article DOI: 10.1021/ml500203p BindingDB Entry DOI: 10.7270/Q23J3FN3
					More data for this Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable (Cryptosporidium parvum)	BDBM50100958 (CHEMBL3329562) Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brandeis University Curated by ChEMBL					Assay Description Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry				ACS Med Chem Lett 5: 846-50 (2014) Article DOI: 10.1021/ml500203p BindingDB Entry DOI: 10.7270/Q23J3FN3
					More data for this Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase (Bacillus anthracis)	BDBM50100958 (CHEMBL3329562) Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brandeis University Curated by ChEMBL					Assay Description Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry				ACS Med Chem Lett 5: 846-50 (2014) Article DOI: 10.1021/ml500203p BindingDB Entry DOI: 10.7270/Q23J3FN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase (Bacillus anthracis)	BDBM50100958 (CHEMBL3329562) Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+	PDB UniProtKB/TrEMBL 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
Brandeis University Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry				ACS Med Chem Lett 5: 846-50 (2014) Article DOI: 10.1021/ml500203p BindingDB Entry DOI: 10.7270/Q23J3FN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable (Cryptosporidium parvum)	BDBM50100958 (CHEMBL3329562) Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Br)cc1 Show InChI InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Brandeis University Curated by ChEMBL					Assay Description Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate addition by spectrophotometry				ACS Med Chem Lett 5: 846-50 (2014) Article DOI: 10.1021/ml500203p BindingDB Entry DOI: 10.7270/Q23J3FN3
					More data for this Ligand-Target Pair