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Compile Data Set for Download or QSAR

Found 216 hits from CSIR-Indian Institute of Integrative Medicine   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
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n/an/a 0.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
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n/an/a 0.700n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067186
PNG
(CHEMBL3401745)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCCO
Show InChI InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
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n/an/a 1.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067186
PNG
(CHEMBL3401745)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCCO
Show InChI InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
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n/an/a 1.5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE10A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067195
PNG
(CHEMBL3401754)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(7-8-19(17)34-5-2)35(31,32)24-9-10-29-11-13-33-14-12-29/h7-8,15,24H,4-6,9-14H2,1-3H3,(H,25,26,30)
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n/an/a 1.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE4A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067187
PNG
(CHEMBL3401746)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCO
Show InChI InChI=1S/C22H31N5O5S/c1-4-9-17-19-20(27(3)26-17)22(29)25-21(24-19)16-14-15(10-11-18(16)32-5-2)33(30,31)23-12-7-6-8-13-28/h10-11,14,23,28H,4-9,12-13H2,1-3H3,(H,24,25,29)
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n/an/a 1.70n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE8A1


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067188
PNG
(CHEMBL3401747)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCO
Show InChI InChI=1S/C21H29N5O5S/c1-4-8-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(9-10-17(15)31-5-2)32(29,30)22-11-6-7-12-27/h9-10,13,22,27H,4-8,11-12H2,1-3H3,(H,23,24,28)
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n/an/a 1.90n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE7A1


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067194
PNG
(CHEMBL3401753)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C24H34N6O5S/c1-4-7-19-21-22(29(3)28-19)24(31)27-23(26-21)18-16-17(8-9-20(18)35-5-2)36(32,33)25-10-6-11-30-12-14-34-15-13-30/h8-9,16,25H,4-7,10-15H2,1-3H3,(H,26,27,31)
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n/an/a 2.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067198
PNG
(CHEMBL3401757)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCc1ccc(OC)c(F)c1
Show InChI InChI=1S/C25H28FN5O5S/c1-5-7-19-22-23(31(3)30-19)25(32)29-24(28-22)17-13-16(9-11-20(17)36-6-2)37(33,34)27-14-15-8-10-21(35-4)18(26)12-15/h8-13,27H,5-7,14H2,1-4H3,(H,28,29,32)
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n/an/a 3.30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE11A4


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067189
PNG
(CHEMBL3401748)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCO
Show InChI InChI=1S/C20H27N5O5S/c1-4-7-15-17-18(25(3)24-15)20(27)23-19(22-17)14-12-13(8-9-16(14)30-5-2)31(28,29)21-10-6-11-26/h8-9,12,21,26H,4-7,10-11H2,1-3H3,(H,22,23,27)
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n/an/a 3.40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE7A1


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
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n/an/a 3.70n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067190
PNG
(CHEMBL3401749)
Show SMILES CCCCCCCNS(=O)(=O)c1ccc(OCC)c(c1)-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C24H35N5O4S/c1-5-8-9-10-11-15-25-34(31,32)17-13-14-20(33-7-3)18(16-17)23-26-21-19(12-6-2)28-29(4)22(21)24(30)27-23/h13-14,16,25H,5-12,15H2,1-4H3,(H,26,27,30)
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n/an/a 3.90n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE6C (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (human)-Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 4n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha/p85 iSH2 domain (unknown origin) expressed in baculovirus using l-alpha-phosphatidylinositol as substrate after 60 mins by ki...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 5n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus co-expressing p85 using l-alpha-phosphatidylinositol as substrate after 120 mins by...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Phosphodiesterase 6C


(Homo sapiens (Human))
BDBM50067186
PNG
(CHEMBL3401745)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCCCCO
Show InChI InChI=1S/C23H33N5O5S/c1-4-10-18-20-21(28(3)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-5-2)34(31,32)24-13-8-6-7-9-14-29/h11-12,15,24,29H,4-10,13-14H2,1-3H3,(H,25,26,30)
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n/an/a 5.20n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE2A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 5.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 5.60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM50204093
PNG
(BAY 80-6946 | BAY-80-6946 | COPANLISIB | Copanlisi...)
Show SMILES COc1c(OCCCN2CCOCC2)ccc2C3=NCCN3C(NC(=O)c3cnc(N)nc3)=Nc12
Show InChI InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
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n/an/a 6.40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using PI:PS as substrate after 2 hrs in presence of [33P]ATP by liquid scintillation counting method


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 7n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus co-expressing p85 using l-alpha-phosphatidylinositol as substrate after 120 mins by...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92474
PNG
(Sulfonamide, 5)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H22N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,28,29)
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n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92474
PNG
(Sulfonamide, 5)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H22N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,28,29)
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n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075297
PNG
(CHEMBL2207606)
Show SMILES COc1cc(OC)c(cc1NC(=O)\C=C\C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H20N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)/b12-11+
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n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075297
PNG
(CHEMBL2207606)
Show SMILES COc1cc(OC)c(cc1NC(=O)\C=C\C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C24H20N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-14H,1-2H3,(H,25,27)(H,28,29)/b12-11+
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n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (human))
BDBM50204104
PNG
(CHEMBL3979323)
Show SMILES C[C@H](Nc1ccccc1C(O)=O)c1cc(C)cn2c1nc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by ap...


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067191
PNG
(CHEMBL3401750)
Show SMILES CCCCCCNS(=O)(=O)c1ccc(OCC)c(c1)-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C23H33N5O4S/c1-5-8-9-10-14-24-33(30,31)16-12-13-19(32-7-3)17(15-16)22-25-20-18(11-6-2)27-28(4)21(20)23(29)26-22/h12-13,15,24H,5-11,14H2,1-4H3,(H,25,26,29)
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n/an/a 12n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE6C (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067197
PNG
(CHEMBL3401756)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C27H30N6O4S/c1-4-8-22-24-25(33(3)32-22)27(34)31-26(30-24)20-15-18(11-12-23(20)37-5-2)38(35,36)29-14-13-17-16-28-21-10-7-6-9-19(17)21/h6-7,9-12,15-16,28-29H,4-5,8,13-14H2,1-3H3,(H,30,31,34)
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n/an/a 13n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PDE11A4


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067193
PNG
(CHEMBL3401752)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCCN(C)C
Show InChI InChI=1S/C22H32N6O4S/c1-6-9-17-19-20(28(5)26-17)22(29)25-21(24-19)16-14-15(10-11-18(16)32-7-2)33(30,31)23-12-8-13-27(3)4/h10-11,14,23H,6-9,12-13H2,1-5H3,(H,24,25,29)
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n/an/a 14n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE5A1 (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (human))
BDBM119531
PNG
(US9682141, 529 | US9682141, 54)
Show SMILES Nc1nc2cc(ccc2o1)-c1ccc2ncc(C(=O)N3CCOCC3)n2c1
Show InChI InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
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n/an/a 15n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067196
PNG
(CHEMBL3401755)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCN1CCCCC1
Show InChI InChI=1S/C24H34N6O4S/c1-4-9-19-21-22(29(3)28-19)24(31)27-23(26-21)18-16-17(10-11-20(18)34-5-2)35(32,33)25-12-15-30-13-7-6-8-14-30/h10-11,16,25H,4-9,12-15H2,1-3H3,(H,26,27,31)
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n/an/a 16n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE2A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM92472
PNG
(Sulfonamide, 3)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1
Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 21n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) expressed in baculovirus after 60 mins by kinase-glo assay


Eur J Med Chem 122: 731-743 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.006
BindingDB Entry DOI: 10.7270/Q2KS6TJ6
More data for this
Ligand-Target Pair
Phosphodiesterase 6C


(Homo sapiens (Human))
BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 24n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human PDE5A1 expressed in baculovirus in sf9 cells by PDE Glo phosphodiesterase assay


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075298
PNG
(CHEMBL2207605)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1Cc2ccccc2Oc2ccccc12
Show InChI InChI=1S/C25H24N2O8S/c1-33-21-14-22(34-2)23(13-17(21)26-24(28)11-12-25(29)30)36(31,32)27-15-16-7-3-5-9-19(16)35-20-10-6-4-8-18(20)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28)(H,29,30)
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n/an/a 30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075387
PNG
(CHEMBL3415068)
Show SMILES COc1cc(OC)c(cc1NC(=O)[C@H]1[C@@H](C)[C@H]1C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C26H24N2O8S/c1-14-23(24(14)26(30)31)25(29)27-15-12-22(21(35-3)13-20(15)34-2)37(32,33)28-16-8-4-6-10-18(16)36-19-11-7-5-9-17(19)28/h4-14,23-24H,1-3H3,(H,27,29)(H,30,31)/t14-,23+,24-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075387
PNG
(CHEMBL3415068)
Show SMILES COc1cc(OC)c(cc1NC(=O)[C@H]1[C@@H](C)[C@H]1C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C26H24N2O8S/c1-14-23(24(14)26(30)31)25(29)27-15-12-22(21(35-3)13-20(15)34-2)37(32,33)28-16-8-4-6-10-18(16)36-19-11-7-5-9-17(19)28/h4-14,23-24H,1-3H3,(H,27,29)(H,30,31)/t14-,23+,24-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075298
PNG
(CHEMBL2207605)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1Cc2ccccc2Oc2ccccc12
Show InChI InChI=1S/C25H24N2O8S/c1-33-21-14-22(34-2)23(13-17(21)26-24(28)11-12-25(29)30)36(31,32)27-15-16-7-3-5-9-19(16)35-20-10-6-4-8-18(20)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28)(H,29,30)
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n/an/a 30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (human))
BDBM50067192
PNG
(CHEMBL3401751)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)NCCN(CC)CC
Show InChI InChI=1S/C23H34N6O4S/c1-6-10-18-20-21(28(5)27-18)23(30)26-22(25-20)17-15-16(11-12-19(17)33-9-4)34(31,32)24-13-14-29(7-2)8-3/h11-12,15,24H,6-10,13-14H2,1-5H3,(H,25,26,30)
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n/an/a 32n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of PDE5A1 (unknown origin)


Bioorg Med Chem 23: 2121-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.005
BindingDB Entry DOI: 10.7270/Q28917JN
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075325
PNG
(CHEMBL2207599)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O7S/c1-32-20-16-21(33-2)22(15-19(20)25-23(27)13-14-24(28)29)34(30,31)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,27)(H,28,29)
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n/an/a 40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075300
PNG
(CHEMBL2207602)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H26N2O7S/c1-36-24-18-25(37-2)26(17-23(24)29-27(31)14-15-28(32)33)38(34,35)30(21-10-4-3-5-11-21)22-13-12-19-8-6-7-9-20(19)16-22/h3-13,16-18H,14-15H2,1-2H3,(H,29,31)(H,32,33)
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n/an/a 40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075301
PNG
(CHEMBL2207600)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccc(C)cc1)c1ccc(C)cc1
Show InChI InChI=1S/C26H28N2O7S/c1-17-5-9-19(10-6-17)28(20-11-7-18(2)8-12-20)36(32,33)24-15-21(22(34-3)16-23(24)35-4)27-25(29)13-14-26(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,27,29)(H,30,31)
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n/an/a 40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075301
PNG
(CHEMBL2207600)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccc(C)cc1)c1ccc(C)cc1
Show InChI InChI=1S/C26H28N2O7S/c1-17-5-9-19(10-6-17)28(20-11-7-18(2)8-12-20)36(32,33)24-15-21(22(34-3)16-23(24)35-4)27-25(29)13-14-26(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,27,29)(H,30,31)
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n/an/a 40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075300
PNG
(CHEMBL2207602)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H26N2O7S/c1-36-24-18-25(37-2)26(17-23(24)29-27(31)14-15-28(32)33)38(34,35)30(21-10-4-3-5-11-21)22-13-12-19-8-6-7-9-20(19)16-22/h3-13,16-18H,14-15H2,1-2H3,(H,29,31)(H,32,33)
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n/an/a 40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075325
PNG
(CHEMBL2207599)
Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O7S/c1-32-20-16-21(33-2)22(15-19(20)25-23(27)13-14-24(28)29)34(30,31)26(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,25,27)(H,28,29)
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n/an/a 40n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075381
PNG
(CHEMBL3415072)
Show SMILES COc1cc(O)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1[C@H](C)CCc2ccccc12
Show InChI InChI=1S/C21H24N2O7S/c1-13-7-8-14-5-3-4-6-16(14)23(13)31(28,29)19-11-15(18(30-2)12-17(19)24)22-20(25)9-10-21(26)27/h3-6,11-13,24H,7-10H2,1-2H3,(H,22,25)(H,26,27)/t13-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075381
PNG
(CHEMBL3415072)
Show SMILES COc1cc(O)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1[C@H](C)CCc2ccccc12
Show InChI InChI=1S/C21H24N2O7S/c1-13-7-8-14-5-3-4-6-16(14)23(13)31(28,29)19-11-15(18(30-2)12-17(19)24)22-20(25)9-10-21(26)27/h3-6,11-13,24H,7-10H2,1-2H3,(H,22,25)(H,26,27)/t13-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075379
PNG
(CHEMBL3415115)
Show SMILES COc1cc(O)c(cc1NC(=O)[C@H]1[C@H](C)[C@@H]1C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C25H22N2O8S/c1-13-22(23(13)25(30)31)24(29)26-14-11-21(17(28)12-20(14)34-2)36(32,33)27-15-7-3-5-9-18(15)35-19-10-6-4-8-16(19)27/h3-13,22-23,28H,1-2H3,(H,26,29)(H,30,31)/t13-,22-,23-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075385
PNG
(CHEMBL2207224)
Show SMILES COc1cc(OC)c(cc1NC(=O)Cc1ccncc1)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C27H23N3O6S/c1-34-24-17-25(35-2)26(16-19(24)29-27(31)15-18-11-13-28-14-12-18)37(32,33)30-20-7-3-5-9-22(20)36-23-10-6-4-8-21(23)30/h3-14,16-17H,15H2,1-2H3,(H,29,31)
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n/an/a 60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075379
PNG
(CHEMBL3415115)
Show SMILES COc1cc(O)c(cc1NC(=O)[C@H]1[C@H](C)[C@@H]1C(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C25H22N2O8S/c1-13-22(23(13)25(30)31)24(29)26-14-11-21(17(28)12-20(14)34-2)36(32,33)27-15-7-3-5-9-18(15)35-19-10-6-4-8-16(19)27/h3-13,22-23,28H,1-2H3,(H,26,29)(H,30,31)/t13-,22-,23-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
Bifunctional protein (GlmU)


(Escherichia coli)
BDBM50075385
PNG
(CHEMBL2207224)
Show SMILES COc1cc(OC)c(cc1NC(=O)Cc1ccncc1)S(=O)(=O)N1c2ccccc2Oc2ccccc12
Show InChI InChI=1S/C27H23N3O6S/c1-34-24-17-25(35-2)26(16-19(24)29-27(31)15-18-11-13-28-14-12-18)37(32,33)30-20-7-3-5-9-22(20)36-23-10-6-4-8-21(23)30/h3-14,16-17H,15H2,1-2H3,(H,29,31)
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n/an/a 60n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate


Eur J Med Chem 92: 78-90 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.030
BindingDB Entry DOI: 10.7270/Q2RJ4M55
More data for this
Ligand-Target Pair
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