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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'RocR'   
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
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
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PC sid
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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)

More data for this
Ligand-Target Pair
RocR


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50436163
PNG
(CHEMBL1231573)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
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)

More data for this
Ligand-Target Pair
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
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

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CHEMBL
PC cid
PC sid
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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)

More data for this
Ligand-Target Pair
RocR


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50436160
PNG
(CHEMBL2398347)
Show SMILES CO[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)n1cnc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C22H28N10O14P2/c1-39-13-11-7(43-19(13)31-5-25-9-15(31)27-21(23)29-17(9)33)3-41-48(37,38)46-12-8(4-42-47(35,36)45-11)44-20(14(12)40-2)32-6-26-10-16(32)28-22(24)30-18(10)34/h5-8,11-14,19-20H,3-4H2,1-2H3,(H,35,36)(H,37,38)(H3,23,27,29,33)(H3,24,28,30,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
PDB

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.41E+3n/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)

More data for this
Ligand-Target Pair