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Articleid 6104

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/a 1.90E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225709
PNG
(CS339)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
Show InChI InChI=1S/C25H36O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-19,23H,5-13H2,1-4H3/t14-,15+,17-,18-,19+,23+,24+,25-/m1/s1
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n/an/an/a 7.10E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225710
PNG
(CS340)
Show SMILES COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12
Show InChI InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1
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n/an/an/a 5.37E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225704
PNG
(CS333)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
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n/an/an/a 3.06E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225705
PNG
(CS334)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1
Show InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1
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n/an/an/a 3.25E+3n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225707
PNG
(CS337 | Digoxigenin)
Show SMILES C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=CC(=O)OC1
Show InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
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n/an/an/a 474n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225708
PNG
(CS338)
Show SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1
Show InChI InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25+/m1/s1
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n/an/an/a 220n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225706
PNG
(CS335)
Show SMILES C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27+,28+,29+/m1/s1
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n/an/an/a 3.12E+3n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225703
PNG
(CS332)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
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UniChem
n/an/an/a 4.62E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
DIG-BP


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM225702
PNG
(CS331)
Show SMILES C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
PDB

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n/an/an/a 4.45E+4n/an/an/an/an/a



D3R



Assay Description
CSAR Thermofluor_Method2


D3R 248: (2015)


BindingDB Entry DOI: 10.7270/Q20K27FZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%