Found 7 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Geranylgeranyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50388398
(CHEMBL561057 | SQ-109)Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 |TLB:18:19:16.17.23:14,23:22:20:16.17.18,13:14:20:16.17.18,13:14:16.17.23:20.19.21,THB:18:17:14:20.19.21,23:17:20:22.14.21,21:19:16:23.22.14,21:22:16:20.18.19,13:14:16:20.18.19,(-5.14,2.27,;-5.13,1.44,;-5.84,1.02,;-4.41,1.04,;-3.7,1.46,;-2.98,1.06,;-2.28,1.48,;-2.29,2.3,;-1.56,1.08,;-.85,1.5,;-.13,1.09,;.58,1.51,;1.3,1.11,;2.04,1.48,;2.72,1.02,;2.74,.22,;2.11,-.47,;2.91,-.24,;3.67,-.52,;4.2,.17,;3.46,-.03,;4.19,.99,;3.44,1.28,;2.89,.61,)| Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of human geranylgeranyl diphosphate synthase |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | |
4,4'-diapophytoene synthase
(Staphylococcus aureus) | BDBM50011479
(CHEMBL3261880)Show SMILES CC(C)=CCC\C(C)=C\CNCCOC1C2CC3CC(C2)CC1C3 |TLB:20:19:23:16.15.14,20:15:18.19.21:23,THB:14:15:18:21.22.23,14:22:18:16.20.15,13:14:18.19.21:23,(49.64,-.96,;48.27,-.27,;48.17,1.28,;46.98,-1.12,;45.6,-.43,;44.32,-1.28,;42.94,-.59,;42.85,.95,;41.66,-1.44,;40.28,-.75,;38.99,-1.6,;37.62,-.91,;36.33,-1.76,;34.95,-1.07,;33.67,-1.92,;33.65,-3.45,;32.25,-3.8,;30.93,-3.3,;29.74,-4.58,;31.23,-4.16,;32.64,-4.73,;31.23,-2.58,;32.26,-1.34,;30.93,-1.82,)| Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus CrtM |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | |
Squalene synthase
(Homo sapiens (Human)) | BDBM50011479
(CHEMBL3261880)Show SMILES CC(C)=CCC\C(C)=C\CNCCOC1C2CC3CC(C2)CC1C3 |TLB:20:19:23:16.15.14,20:15:18.19.21:23,THB:14:15:18:21.22.23,14:22:18:16.20.15,13:14:18.19.21:23,(49.64,-.96,;48.27,-.27,;48.17,1.28,;46.98,-1.12,;45.6,-.43,;44.32,-1.28,;42.94,-.59,;42.85,.95,;41.66,-1.44,;40.28,-.75,;38.99,-1.6,;37.62,-.91,;36.33,-1.76,;34.95,-1.07,;33.67,-1.92,;33.65,-3.45,;32.25,-3.8,;30.93,-3.3,;29.74,-4.58,;31.23,-4.16,;32.64,-4.73,;31.23,-2.58,;32.26,-1.34,;30.93,-1.82,)| Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of human SQS |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | |
Squalene synthase
(Homo sapiens (Human)) | BDBM50388398
(CHEMBL561057 | SQ-109)Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 |TLB:18:19:16.17.23:14,23:22:20:16.17.18,13:14:20:16.17.18,13:14:16.17.23:20.19.21,THB:18:17:14:20.19.21,23:17:20:22.14.21,21:19:16:23.22.14,21:22:16:20.18.19,13:14:16:20.18.19,(-5.14,2.27,;-5.13,1.44,;-5.84,1.02,;-4.41,1.04,;-3.7,1.46,;-2.98,1.06,;-2.28,1.48,;-2.29,2.3,;-1.56,1.08,;-.85,1.5,;-.13,1.09,;.58,1.51,;1.3,1.11,;2.04,1.48,;2.72,1.02,;2.74,.22,;2.11,-.47,;2.91,-.24,;3.67,-.52,;4.2,.17,;3.46,-.03,;4.19,.99,;3.44,1.28,;2.89,.61,)| Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of human SQS |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | |
4,4'-diapophytoene synthase
(Staphylococcus aureus) | BDBM50011480
(CHEMBL3261881)Show SMILES CC(C)=CCC\C(C)=C\COCCNC1C2CC3CC(C2)CC1C3 |TLB:20:19:23:16.15.14,20:15:18.19.21:23,THB:14:15:18:21.22.23,14:22:18:16.20.15,13:14:18.19.21:23,(14.35,-9.79,;12.97,-9.1,;12.88,-7.56,;11.69,-9.95,;10.31,-9.26,;9.02,-10.11,;7.65,-9.42,;7.55,-7.88,;6.36,-10.27,;4.98,-9.58,;3.7,-10.43,;2.32,-9.74,;1.04,-10.59,;-.36,-9.9,;-1.64,-10.75,;-1.65,-12.28,;-3.06,-12.62,;-4.36,-12.13,;-5.56,-13.41,;-4.07,-12.99,;-2.67,-13.55,;-4.08,-11.41,;-3.04,-10.17,;-4.37,-10.65,)| Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-9-24-10-8-23-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus CrtM |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | |
4,4'-diapophytoene synthase
(Staphylococcus aureus) | BDBM50388398
(CHEMBL561057 | SQ-109)Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 |TLB:18:19:16.17.23:14,23:22:20:16.17.18,13:14:20:16.17.18,13:14:16.17.23:20.19.21,THB:18:17:14:20.19.21,23:17:20:22.14.21,21:19:16:23.22.14,21:22:16:20.18.19,13:14:16:20.18.19,(-5.14,2.27,;-5.13,1.44,;-5.84,1.02,;-4.41,1.04,;-3.7,1.46,;-2.98,1.06,;-2.28,1.48,;-2.29,2.3,;-1.56,1.08,;-.85,1.5,;-.13,1.09,;.58,1.51,;1.3,1.11,;2.04,1.48,;2.72,1.02,;2.74,.22,;2.11,-.47,;2.91,-.24,;3.67,-.52,;4.2,.17,;3.46,-.03,;4.19,.99,;3.44,1.28,;2.89,.61,)| Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of Staphylococcus aureus CrtM |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Squalene synthase
(Homo sapiens (Human)) | BDBM50011480
(CHEMBL3261881)Show SMILES CC(C)=CCC\C(C)=C\COCCNC1C2CC3CC(C2)CC1C3 |TLB:20:19:23:16.15.14,20:15:18.19.21:23,THB:14:15:18:21.22.23,14:22:18:16.20.15,13:14:18.19.21:23,(14.35,-9.79,;12.97,-9.1,;12.88,-7.56,;11.69,-9.95,;10.31,-9.26,;9.02,-10.11,;7.65,-9.42,;7.55,-7.88,;6.36,-10.27,;4.98,-9.58,;3.7,-10.43,;2.32,-9.74,;1.04,-10.59,;-.36,-9.9,;-1.64,-10.75,;-1.65,-12.28,;-3.06,-12.62,;-4.36,-12.13,;-5.56,-13.41,;-4.07,-12.99,;-2.67,-13.55,;-4.08,-11.41,;-3.04,-10.17,;-4.37,-10.65,)| Show InChI InChI=1S/C22H37NO/c1-16(2)5-4-6-17(3)7-9-24-10-8-23-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-23H,4,6,8-15H2,1-3H3/b17-7+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Urbana-Champaign
Curated by ChEMBL
| Assay Description
Inhibition of human SQS |
J Med Chem 57: 3126-39 (2014)
Article DOI: 10.1021/jm500131s
BindingDB Entry DOI: 10.7270/Q27P90ZN |
More data for this
Ligand-Target Pair | |
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