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Compile Data Set for Download or QSAR

Found 8 hits from CAMB UMR 7199 CNRS-Universite de Strasbourg   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
C-His6-SmNACE


(Schistosoma mansoni)
BDBM65496
PNG
(SmNACE inhibitor, 2)
Show SMILES Cc1occc1C(=O)N\N=C\c1cc(Cl)ccc1O
Show InChI InChI=1S/C13H11ClN2O3/c1-8-11(4-5-19-8)13(18)16-15-7-9-6-10(14)2-3-12(9)17/h2-7,17H,1H3,(H,16,18)/b15-7+
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 33n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SmNACE


(Schistosoma mansoni)
BDBM65496
PNG
(SmNACE inhibitor, 2)
Show SMILES Cc1occc1C(=O)N\N=C\c1cc(Cl)ccc1O
Show InChI InChI=1S/C13H11ClN2O3/c1-8-11(4-5-19-8)13(18)16-15-7-9-6-10(14)2-3-12(9)17/h2-7,17H,1H3,(H,16,18)/b15-7+
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 126n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
C-His6-SmNACE


(Schistosoma mansoni)
BDBM65499
PNG
(Zn(II) complex of 2)
Show SMILES CC1OCCC1C1NN2Cc3cc(C)ccc3O[Zn+]2O1
Show InChI InChI=1S/C14H20N2O3.Zn/c1-9-3-4-13(17)11(7-9)8-15-16-14(18)12-5-6-19-10(12)2;/h3-4,7,10,12,14,16-17H,5-6,8H2,1-2H3;/q-2;+4/p-1
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 330n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
C-His6-SmNACE


(Schistosoma mansoni)
BDBM65500
PNG
(SmNACE inhibitor, 3)
Show SMILES O=C(Nc1nc(=O)c2ccccc2s1)c1ccco1
Show InChI InChI=1S/C13H8N2O3S/c16-11-8-4-1-2-6-10(8)19-13(14-11)15-12(17)9-5-3-7-18-9/h1-7H,(H,14,15,16,17)
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+3n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SmNACE


(Schistosoma mansoni)
BDBM65500
PNG
(SmNACE inhibitor, 3)
Show SMILES O=C(Nc1nc(=O)c2ccccc2s1)c1ccco1
Show InChI InChI=1S/C13H8N2O3S/c16-11-8-4-1-2-6-10(8)19-13(14-11)15-12(17)9-5-3-7-18-9/h1-7H,(H,14,15,16,17)
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SmNACE


(Schistosoma mansoni)
BDBM65495
PNG
(SmNACE inhibitor, 1)
Show SMILES Cc1occc1C(=O)N\N=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C13H12N2O4/c1-8-10(4-5-19-8)13(18)15-14-7-9-2-3-11(16)12(17)6-9/h2-7,16-17H,1H3,(H,15,18)/b14-7+
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.90E+4n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
C-His6-SmNACE


(Schistosoma mansoni)
BDBM65495
PNG
(SmNACE inhibitor, 1)
Show SMILES Cc1occc1C(=O)N\N=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C13H12N2O4/c1-8-10(4-5-19-8)13(18)15-14-7-9-2-3-11(16)12(17)6-9/h2-7,16-17H,1H3,(H,15,18)/b14-7+
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.80E+4n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair
SmNACE


(Schistosoma mansoni)
BDBM65499
PNG
(Zn(II) complex of 2)
Show SMILES CC1OCCC1C1NN2Cc3cc(C)ccc3O[Zn+]2O1
Show InChI InChI=1S/C14H20N2O3.Zn/c1-9-3-4-13(17)11(7-9)8-15-16-14(18)12-5-6-19-10(12)2;/h3-4,7,10,12,14,16-17H,5-6,8H2,1-2H3;/q-2;+4/p-1
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/a7.437



CAMB UMR 7199 CNRS-Universite de Strasbourg



Assay Description
SmNACE activity and inhibition were measured with a sensitive, continuous, fluorometric assay platform that used 1,N6-ethenonicotinamide adenine dinu...


ACS Chem Biol 12: 1787-1795 (2017)


Article DOI: 10.1021/acschembio.7b00186
BindingDB Entry DOI: 10.7270/Q2JM27SR
More data for this
Ligand-Target Pair