BDBM50531174 CHEMBL4550442

SMILES: [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O

InChI Key: InChIKey=WXHCWOOFKNPNJE-IZVBFETMSA-N

Data: 8 IC50  2 Kd

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 10 hits for monomerid = 50531174   

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 diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and I...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Binding affinity to human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) by surface plasmon re...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	389	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	389	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substr...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	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	2.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) assessed as using GPP and I...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Farnesyl diphosphate synthase (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Binding affinity to human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) by surface plasmon re...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM50531174 (CHEMBL4550442) Show SMILES [H][C@@]12C3OC(=O)[C@@]1(CCCC2(C)C)C1=C(C=C(C(C)C)C(=O)C1=O)C3=O |r,t:15,17,THB:5:4:24.14.13:1| Show InChI InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1	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	2.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tsinghua University Curated by ChEMBL					Assay Description Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as...				J Med Chem 62: 10867-10896 (2019) Article DOI: 10.1021/acs.jmedchem.9b01405
					More data for this Ligand-Target Pair