BDBM50520638 CHEMBL4471037

SMILES: Cc1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc(NC(P(O)(O)=O)P(O)(O)=O)c2ccsc2n1

InChI Key: InChIKey=HPDANLKDLANWSG-UHFFFAOYSA-N

Data: 3 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 4 hits for monomerid = 50520638   

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
Farnesyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50520638 (CHEMBL4471037 | US11279719, Example I-18) Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc(NC(P(O)(O)=O)P(O)(O)=O)c2ccsc2n1 Show InChI InChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting				J Med Chem 61: 6904-6917 (2018) Article DOI: 10.1021/acs.jmedchem.8b00886
					More data for this Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50520638 (CHEMBL4471037 | US11279719, Example I-18) Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc(NC(P(O)(O)=O)P(O)(O)=O)c2ccsc2n1 Show InChI InChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50520638 (CHEMBL4471037 | US11279719, Example I-18) Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc(NC(P(O)(O)=O)P(O)(O)=O)c2ccsc2n1 Show InChI InChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 ...				J Med Chem 61: 6904-6917 (2018) Article DOI: 10.1021/acs.jmedchem.8b00886
					More data for this Ligand-Target Pair
Geranylgeranyl pyrophosphate synthase (Homo sapiens (Human))	BDBM50520638 (CHEMBL4471037 | US11279719, Example I-18) Show SMILES Cc1ccc(cc1)C(=O)Nc1cccc(c1)-c1nc(NC(P(O)(O)=O)P(O)(O)=O)c2ccsc2n1 Show InChI InChI=1S/C21H20N4O7P2S/c1-12-5-7-13(8-6-12)19(26)22-15-4-2-3-14(11-15)17-23-18(16-9-10-35-20(16)24-17)25-21(33(27,28)29)34(30,31)32/h2-11,21H,1H3,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
McGill University Curated by ChEMBL					Assay Description Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scint...				J Med Chem 61: 6904-6917 (2018) Article DOI: 10.1021/acs.jmedchem.8b00886
					More data for this Ligand-Target Pair