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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'agrawal' and Initial = 'h'   
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
Chorismate mutase (MTB CM)


(Mycobacterium tuberculosis H37Rv)
BDBM50209967
PNG
(4-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-nitro-5-...)
Show SMILES COc1ccc(CCNc2c(cc(cc2S(N)(=O)=O)C(O)=O)[N+]([O-])=O)cc1OC
Show InChI InChI=1S/C17H19N3O8S/c1-27-13-4-3-10(7-14(13)28-2)5-6-19-16-12(20(23)24)8-11(17(21)22)9-15(16)29(18,25)26/h3-4,7-9,19H,5-6H2,1-2H3,(H,21,22)(H2,18,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.70E+3n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain


Bioorg Med Chem Lett 17: 3053-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.053
BindingDB Entry DOI: 10.7270/Q2028R7K
More data for this
Ligand-Target Pair
Chorismate mutase (MTB CM)


(Mycobacterium tuberculosis H37Rv)
BDBM50209968
PNG
((Z)-2-(4-chlorophenyl)-3-(4,5-dimethoxy-2-nitrophe...)
Show SMILES COc1cc(\C=C(/C(O)=O)c2ccc(Cl)cc2)c(cc1OC)[N+]([O-])=O
Show InChI InChI=1S/C17H14ClNO6/c1-24-15-8-11(14(19(22)23)9-16(15)25-2)7-13(17(20)21)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,20,21)/b13-7-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.77E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain


Bioorg Med Chem Lett 17: 3053-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.053
BindingDB Entry DOI: 10.7270/Q2028R7K
More data for this
Ligand-Target Pair
Chorismate mutase (MTB CM)


(Mycobacterium tuberculosis H37Rv)
BDBM50209969
PNG
(2-(3-(tert-butoxycarbonyl)-2-phenylthiazolidine-4-...)
Show SMILES CC(C)CC(NC(=O)C1CSC(N1C(=O)OC(C)(C)C)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H30N2O5S/c1-13(2)11-15(19(25)26)22-17(24)16-12-29-18(14-9-7-6-8-10-14)23(16)20(27)28-21(3,4)5/h6-10,13,15-16,18H,11-12H2,1-5H3,(H,22,24)(H,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.11E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain


Bioorg Med Chem Lett 17: 3053-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.053
BindingDB Entry DOI: 10.7270/Q2028R7K
More data for this
Ligand-Target Pair
Chorismate mutase (MTB CM)


(Mycobacterium tuberculosis H37Rv)
BDBM50209966
PNG
(CHEMBL242816 | methyl 4-(methylamino)-3-nitrobenzo...)
Show SMILES CNc1ccc(cc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C9H10N2O4/c1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14/h3-5,10H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2.88E+4n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain


Bioorg Med Chem Lett 17: 3053-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.053
BindingDB Entry DOI: 10.7270/Q2028R7K
More data for this
Ligand-Target Pair