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Compile Data Set for Download or QSAR

Found 3 hits of affinity data for UniProtKB/TrEMBL: Q5SK48   
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
Aminodeoxyfutalosine synthase


(Thermus thermophilus (strain HB8 / ATCC 27634 / DS...)
BDBM50526601
PNG
(CHEMBL4461488)
Show SMILES OC(=O)C(=C)Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C11H10O4/c1-7(10(12)13)5-8-3-2-4-9(6-8)11(14)15/h2-4,6H,1,5H2,(H,12,13)(H,14,15)
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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.10E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged Thermus thermophilus HB8 MqnE expressed in Escherichia coli BL21 (DE3) co-expressing [4Fe-4S]2+ cluster using 3-...


ACS Med Chem Lett 10: 363-366 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00649
BindingDB Entry DOI: 10.7270/Q2ZC86B3
More data for this
Ligand-Target Pair
Aminodeoxyfutalosine synthase


(Thermus thermophilus (strain HB8 / ATCC 27634 / DS...)
BDBM50526601
PNG
(CHEMBL4461488)
Show SMILES OC(=O)C(=C)Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C11H10O4/c1-7(10(12)13)5-8-3-2-4-9(6-8)11(14)15/h2-4,6H,1,5H2,(H,12,13)(H,14,15)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.87E+4n/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged Thermus thermophilus HB8 MqnE expressed in Escherichia coli BL21 (DE3) co-expressing [4Fe-4S]2+ cluster using 3-...


ACS Med Chem Lett 10: 363-366 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00649
BindingDB Entry DOI: 10.7270/Q2ZC86B3
More data for this
Ligand-Target Pair
Aminodeoxyfutalosine synthase


(Thermus thermophilus (strain HB8 / ATCC 27634 / DS...)
BDBM50526602
PNG
(CHEMBL4534412)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(Cc2cccc(c2)C(O)=O)C(O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H23N5O7/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(33-19)5-4-12(21(31)32)7-10-2-1-3-11(6-10)20(29)30/h1-3,6,8-9,12-13,15-16,19,27-28H,4-5,7H2,(H,29,30)(H,31,32)(H2,22,23,24)/t12?,13-,15-,16-,19-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.39E+5n/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged Thermus thermophilus HB8 MqnE expressed in Escherichia coli BL21 (DE3) co-expressing [4Fe-4S]2+ cluster using 3-...


ACS Med Chem Lett 10: 363-366 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00649
BindingDB Entry DOI: 10.7270/Q2ZC86B3
More data for this
Ligand-Target Pair