BDBM50531175 CHEMBL4469324

SMILES: [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C

InChI Key: InChIKey=KBRDFTFPGMWCKQ-FKCANTEZSA-N

Data: 8 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 8 hits for monomerid = 50531175   

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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	252	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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	230	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
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	1.23E+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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	250	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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	252	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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	1.23E+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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	250	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))	BDBM50531175 (CHEMBL4469324) Show SMILES [H][C@@]12CC(=O)C3=C(C(=O)C(=O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)c1nnc(o1)[C@H](C)NC(=O)OC(C)(C)C |r,c:11,t:5| Show InChI InChI=1S/C28H37N3O6/c1-14(2)16-12-17-18(32)13-19-27(7,8)10-9-11-28(19,20(17)22(34)21(16)33)24-31-30-23(36-24)15(3)29-25(35)37-26(4,5)6/h12,14-15,19H,9-11,13H2,1-8H3,(H,29,35)/t15-,19-,28+/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	230	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