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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'RocR' and Ligand = 'BDBM50436161'   
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
RocR


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)		BDBM50436161
PNG
(CHEMBL2398348)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]2O1)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H24N10O12P2/c21-19-25-15-13(17(31)27-19)23-5-29(15)11-1-7-9(39-11)3-37-44(35,36)42-8-2-12(40-10(8)4-38-43(33,34)41-7)30-6-24-14-16(30)26-20(22)28-18(14)32/h5-12H,1-4H2,(H,33,34)(H,35,36)(H3,21,25,27,31)(H3,22,26,28,32)/t7-,8-,9+,10+,11+,12+/m0/s1
PDB

KEGG

UniProtKB/TrEMBL

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PC sid
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Similars
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Competitive binding affinity to Pseudomonas aeruginosa PAO1 His6-tagged RocR expressed in Escherichia coli BL21 (DE3) after 5 mins in presence of [32...

Bioorg Med Chem 21: 4396-404 (2013)


Article DOI: 10.1016/j.bmc.2013.04.050
BindingDB Entry DOI: 10.7270/Q2251KK0
More data for this
Ligand-Target Pair