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BDBM50436162 CHEMBL2398349

SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1F)O[C@H]([C@@H]3F)n1cnc2c1nc(N)[nH]c2=O

InChI Key: InChIKey=RKBIDRCIXOIYKC-MJIGAOGXSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50436162   
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
RocR


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)		BDBM50436162
PNG
(CHEMBL2398349)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1F)O[C@H]([C@@H]3F)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C20H22F2N10O12P2/c21-7-11-5(41-17(7)31-3-25-9-13(31)27-19(23)29-15(9)33)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(8(12)22)32-4-26-10-14(32)28-20(24)30-16(10)34/h3-8,11-12,17-18H,1-2H2,(H,35,36)(H,37,38)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
PDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 720n/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