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Compile Data Set for Download or QSAR

Found 5 hits of ki data for polymerid = 9823,9824,9825   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM50487150
PNG
(BUT-3-YNYL DIPHOSPHATE)
Show SMILES OP(O)(=O)OP(O)(=O)OCCC#C
Show InChI InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
PDB
UniChem
PubMed
60n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)

More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Pseudomonas aeruginosa)
BDBM228817
PNG
(IspH inhibitor, 8)
Show SMILES CCN1CCN2C(C1)C1(Cc3cc(N)ccc23)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C17H21N5O3/c1-2-21-5-6-22-12-4-3-11(18)7-10(12)8-17(13(22)9-21)14(23)19-16(25)20-15(17)24/h3-4,7,13H,2,5-6,8-9,18H2,1H3,(H2,19,20,23,24,25)
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
500n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM228818
PNG
(8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...)
Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Show InChI InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
700n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM50487149
PNG
(PYRIDIN-3-YL-ETHYL-DIPHOSPHATE)
Show SMILES OP(O)(=O)OP(O)(=O)OCCc1cccnc1
Show InChI InChI=1S/C7H11NO7P2/c9-16(10,11)15-17(12,13)14-5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H,12,13)(H2,9,10,11)
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)

More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Escherichia coli (Enterobacteria))
BDBM228818
PNG
(8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...)
Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Show InChI InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair