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Compile Data Set for Download or QSAR

Found 3 hits of ki data for polymerid = 50007182   
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
Yersiniabactin biosynthetic protein


(Yersinia pestis)
BDBM50339905
PNG
(5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE | 5'-O-[...)
Show SMILES N[C@@H](CS)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
240n/an/an/an/an/an/an/an/a



Weill Cornell Graduate School of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...


Bioorg Med Chem Lett 26: 5340-5345 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.027
BindingDB Entry DOI: 10.7270/Q2CZ394B
More data for this
Ligand-Target Pair
Yersiniabactin biosynthetic protein


(Yersinia pestis)
BDBM50197294
PNG
(CHEMBL3897138)
Show SMILES N[C@H]1CCCc2nc3c(N)ncnc3n2[C@@H]2O[C@H](COS(=O)(=O)NC1=O)[C@@H](O)[C@H]2O
Show InChI InChI=1S/C15H21N7O7S/c16-6-2-1-3-8-20-9-12(17)18-5-19-13(9)22(8)15-11(24)10(23)7(29-15)4-28-30(26,27)21-14(6)25/h5-7,10-11,15,23-24H,1-4,16H2,(H,21,25)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+3n/an/an/an/an/an/an/an/a



Weill Cornell Graduate School of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...


Bioorg Med Chem Lett 26: 5340-5345 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.027
BindingDB Entry DOI: 10.7270/Q2CZ394B
More data for this
Ligand-Target Pair
Yersiniabactin biosynthetic protein


(Yersinia pestis)
BDBM50197291
PNG
(ALASA | AlaSA)
Show SMILES C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
2.50E+3n/an/an/an/an/an/an/an/a



Weill Cornell Graduate School of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli...


Bioorg Med Chem Lett 26: 5340-5345 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.027
BindingDB Entry DOI: 10.7270/Q2CZ394B
More data for this
Ligand-Target Pair