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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'fuchs' and Initial = 'j'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505841
PNG
(CHEMBL4532034 | US11174245, # I-018)
Show SMILES COc1ccncc1-c1cc(ccn1)C(=O)\N=c1/[nH]c2ccccc2n1CC(C)(C)O
Show InChI InChI=1S/C23H23N5O3/c1-23(2,30)14-28-19-7-5-4-6-17(19)26-22(28)27-21(29)15-8-11-25-18(12-15)16-13-24-10-9-20(16)31-3/h4-13,30H,14H2,1-3H3,(H,26,27,29)
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n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Orphan methyltransferase M.SssI


(Spiroplasma monobiae strain MQ-1)
BDBM50059989
PNG
((1E,4Z,6E)-5-Hydroxy-1,7-bis-(4-hydroxy-phenyl)-he...)
Show SMILES Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)cc1 |w:12.11,5.4|
Show InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2
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n/an/a 30n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of Spiroplasma sp. MQ-1 M.SssI


Bioorg Med Chem Lett 19: 706-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.041
BindingDB Entry DOI: 10.7270/Q2PV6M8R
More data for this
Ligand-Target Pair
Orphan methyltransferase M.SssI


(Spiroplasma monobiae strain MQ-1)
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of Spiroplasma sp. MQ-1 M.SssI


Bioorg Med Chem Lett 19: 706-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.041
BindingDB Entry DOI: 10.7270/Q2PV6M8R
More data for this
Ligand-Target Pair
Orphan methyltransferase M.SssI


(Spiroplasma monobiae strain MQ-1)
BDBM50163744
PNG
((1E,4Z,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxy-phenyl...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O |w:6.6,13.13|
Show InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3
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The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of Spiroplasma sp. MQ-1 M.SssI


Bioorg Med Chem Lett 19: 706-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.041
BindingDB Entry DOI: 10.7270/Q2PV6M8R
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELI...


J Nat Prod 74: 1117-25 (2011)


Article DOI: 10.1021/np200051j
BindingDB Entry DOI: 10.7270/Q20C4W31
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 81n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
A5LHX3/O14818/P20618/P25786/P25787/P25788/P25789/P28062/P28065/P28066/P28070/P28072/P28074/P40306/P49720/P49721/P60900/Q8TAA3/Q99436


(Homo sapiens (Human))
BDBM50593519
PNG
(CHEMBL5204252)
Show SMILES [H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC |r,c:28|
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n/an/a 96n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00036
BindingDB Entry DOI: 10.7270/Q2J10752
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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n/an/a 120n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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n/an/a 136n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of biotinylated-TAR-RNA binding to HIV1 His6-tagged integrase expressed in Escherichia coli BL21(DE3) preincubated for 2 hrs followed by R...


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-dependant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75 binding to HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50505838
PNG
(CHEMBL4537790)
Show SMILES C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccc(CN4CCN(C)CC4)cc3N2C1 |r,c:23|
Show InChI InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50508823
PNG
(CHEMBL4544303)
Show SMILES CC(C)(C)OC(C(O)=O)c1c(nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12)-c1ccc2OCCCc2c1
Show InChI InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)
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n/an/a 210n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of biotinylated-TAR-RNA binding to HIV1 His6-tagged integrase expressed in Escherichia coli BL21(DE3) preincubated for 2 hrs followed by R...


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505836
PNG
(CHEMBL4434788 | US11174245, # I-064)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1ccccc1
Show InChI InChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-7-6-10-18(20)25-22(27)26-21(28)17-12-13-24-19(14-17)16-8-4-3-5-9-16/h3-14,29H,15H2,1-2H3,(H,25,26,28)
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Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50505845
PNG
(CHEMBL4566193)
Show SMILES Cn1ncc-2c1OCCCCCN1\C(Nc3ccccc13)=N\C(=O)c1cc(F)nc-2c1 |t:23|
Show InChI InChI=1S/C22H21FN6O2/c1-28-21-15(13-24-28)17-11-14(12-19(23)25-17)20(30)27-22-26-16-7-3-4-8-18(16)29(22)9-5-2-6-10-31-21/h3-4,7-8,11-13H,2,5-6,9-10H2,1H3,(H,26,27,30)
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Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
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Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
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n/an/a 400n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50508823
PNG
(CHEMBL4544303)
Show SMILES CC(C)(C)OC(C(O)=O)c1c(nc(-c2cnn(Cc3ccccc3)c2)c2ccccc12)-c1ccc2OCCCc2c1
Show InChI InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)
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n/an/a 480n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505839
PNG
(CHEMBL4525935 | US11174245, # I-001)
Show SMILES Cn1cc(cn1)-c1cc(ccn1)C(=O)\N=c1/[nH]c2ccccc2n1CC(C)(C)O
Show InChI InChI=1S/C21H22N6O2/c1-21(2,29)13-27-18-7-5-4-6-16(18)24-20(27)25-19(28)14-8-9-22-17(10-14)15-11-23-26(3)12-15/h4-12,29H,13H2,1-3H3,(H,24,25,28)
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n/an/a 519n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50513777
PNG
(CHEMBL4534212)
Show SMILES CC(=O)Oc1ccc(cc1)C1Oc2cc(OC(C)=O)cc(O)c2C(=O)C1c1c(OC(C)=O)cc(O)c2c1oc(cc2=O)-c1ccc(OC(C)=O)c(OC(C)=O)c1
Show InChI InChI=1S/C40H30O16/c1-17(41)50-24-9-6-22(7-10-24)39-37(38(49)35-26(46)13-25(51-18(2)42)14-32(35)56-39)36-33(54-21(5)45)16-28(48)34-27(47)15-30(55-40(34)36)23-8-11-29(52-19(3)43)31(12-23)53-20(4)44/h6-16,37,39,46,48H,1-5H3
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n/an/a 600n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of Papaya papain using Z-FR-MCA as substrate by spectrofluorimetric method


J Nat Prod 82: 657-679 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00018
BindingDB Entry DOI: 10.7270/Q29W0JTR
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50505841
PNG
(CHEMBL4532034 | US11174245, # I-018)
Show SMILES COc1ccncc1-c1cc(ccn1)C(=O)\N=c1/[nH]c2ccccc2n1CC(C)(C)O
Show InChI InChI=1S/C23H23N5O3/c1-23(2,30)14-28-19-7-5-4-6-17(19)26-22(28)27-21(29)15-8-11-25-18(12-15)16-13-24-10-9-20(16)31-3/h4-13,30H,14H2,1-3H3,(H,26,27,29)
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n/an/a 700n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50508831
PNG
(CHEMBL4450048)
Show SMILES CC(C)(C)OC(C(O)=O)c1c(nc(-c2nc3cc(Cl)ccc3[nH]2)c2ccccc12)-c1ccc2OCCCc2c1
Show InChI InChI=1S/C31H28ClN3O4/c1-31(2,3)39-28(30(36)37)25-20-8-4-5-9-21(20)27(29-33-22-12-11-19(32)16-23(22)34-29)35-26(25)18-10-13-24-17(15-18)7-6-14-38-24/h4-5,8-13,15-16,28H,6-7,14H2,1-3H3,(H,33,34)(H,36,37)
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n/an/a 810n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50508826
PNG
(CHEMBL4476045)
Show SMILES CC(C)(C)OC(C(O)=O)c1c(nc(-c2ccc(cc2)-c2ccccc2)c2ccccc12)-c1ccc2OCCCc2c1
Show InChI InChI=1S/C36H33NO4/c1-36(2,3)41-34(35(38)39)31-28-13-7-8-14-29(28)32(25-17-15-24(16-18-25)23-10-5-4-6-11-23)37-33(31)27-19-20-30-26(22-27)12-9-21-40-30/h4-8,10-11,13-20,22,34H,9,12,21H2,1-3H3,(H,38,39)
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n/an/a 830n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [A1275T]


(Human immunodeficiency virus 1 (Virus))
BDBM188497
PNG
(2-(6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-y...)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(O)=O
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)
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n/an/a 890n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50535069
PNG
(CHEMBL4448648)
Show SMILES [Na;v0+].[#6]-n1c(-[#6](-[#8]C([#6])([#6])[#6])-[#6](-[#8-])=O)c(-c2ccc3-[#8]-[#6]-[#6]-[#6]-c3c2)c2ccccc12
Show InChI InChI=1S/C24H27NO4.Na/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19;/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27);/q;+1/p-1
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n/an/a 900n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase A128T mutant expressed in Escherichia coli BL21(DE3) cells assessed as red...


Bioorg Med Chem Lett 26: 4748-4752 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.037
BindingDB Entry DOI: 10.7270/Q2R214VC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
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n/an/a 910n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50508833
PNG
(CHEMBL4557062)
Show SMILES COc1ccc(cc1)-c1nc(-c2ccc3OCCCc3c2)c(C(OC(C)(C)C)C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H31NO5/c1-31(2,3)37-29(30(33)34)26-23-9-5-6-10-24(23)27(19-11-14-22(35-4)15-12-19)32-28(26)21-13-16-25-20(18-21)8-7-17-36-25/h5-6,9-16,18,29H,7-8,17H2,1-4H3,(H,33,34)
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50505846
PNG
(CHEMBL4562138)
Show SMILES C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccccc3N2C1 |r,c:23|
Show InChI InChI=1S/C24H26N6O2/c1-15-7-6-10-32-23-18(13-25-29(23)3)20-12-17(11-16(2)26-20)22(31)28-24-27-19-8-4-5-9-21(19)30(24)14-15/h4-5,8-9,11-13,15H,6-7,10,14H2,1-3H3,(H,27,28,31)/t15-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50508829
PNG
(CHEMBL4572060)
Show SMILES COc1cccc(c1)-c1nc(-c2ccc3OCCCc3c2)c(C(OC(C)(C)C)C(O)=O)c2ccccc12
Show InChI InChI=1S/C31H31NO5/c1-31(2,3)37-29(30(33)34)26-23-12-5-6-13-24(23)27(20-9-7-11-22(18-20)35-4)32-28(26)21-14-15-25-19(17-21)10-8-16-36-25/h5-7,9,11-15,17-18,29H,8,10,16H2,1-4H3,(H,33,34)
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n/an/a 1.14E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50508825
PNG
(CHEMBL4527313)
Show SMILES CC(C)(C)OC(C(O)=O)c1c(nc(-c2ccc3OCCCc3c2)c2ccccc12)-c1ccc2OCCCc2c1
Show InChI InChI=1S/C33H33NO5/c1-33(2,3)39-31(32(35)36)28-24-10-4-5-11-25(24)29(22-12-14-26-20(18-22)8-6-16-37-26)34-30(28)23-13-15-27-21(19-23)9-7-17-38-27/h4-5,10-15,18-19,31H,6-9,16-17H2,1-3H3,(H,35,36)
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n/an/a 1.22E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
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n/an/a 1.30E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of re...


Bioorg Med Chem Lett 26: 4748-4752 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.037
BindingDB Entry DOI: 10.7270/Q2R214VC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Mus musculus)
BDBM50505842
PNG
(CHEMBL4519157)
Show SMILES O=C1\N=C2/Nc3ccccc3N2CCCCCOc2ccccc2-c2cc1ccn2 |c:2|
Show InChI InChI=1S/C24H22N4O2/c29-23-17-12-13-25-20(16-17)18-8-2-5-11-22(18)30-15-7-1-6-14-28-21-10-4-3-9-19(21)26-24(28)27-23/h2-5,8-13,16H,1,6-7,14-15H2,(H,26,27,29)
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Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
DNA helicase IV


(Escherichia coli (strain K12))
BDBM50177710
PNG
((3-acetylamino-5-oxo-5,11-dihydro-10-thia-dibenzo[...)
Show SMILES CC(=O)Nc1ccc2CSc3ccc(CC(O)=O)cc3C(=O)c2c1
Show InChI InChI=1S/C18H15NO4S/c1-10(20)19-13-4-3-12-9-24-16-5-2-11(7-17(21)22)6-15(16)18(23)14(12)8-13/h2-6,8H,7,9H2,1H3,(H,19,20)(H,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)


Bioorg Med Chem Lett 16: 923-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.110
BindingDB Entry DOI: 10.7270/Q2MS3SB8
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50513779
PNG
(CHEMBL4441556)
Show SMILES COc1ccc(cc1)C1Oc2cc(OC)cc(O)c2C(=O)C1c1c(OC)cc(O)c2c1oc(cc2=O)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C35H30O11/c1-40-19-9-6-17(7-10-19)34-32(33(39)30-21(36)13-20(41-2)14-28(30)46-34)31-27(44-5)16-23(38)29-22(37)15-25(45-35(29)31)18-8-11-24(42-3)26(12-18)43-4/h6-16,32,34,36,38H,1-5H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin) using Z-FR-MCA as substrate by spectrofluorimetric method


J Nat Prod 82: 657-679 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00018
BindingDB Entry DOI: 10.7270/Q29W0JTR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106343
PNG
(CHEMBL3596280)
Show SMILES [H][C@@]12CCCC[C@]1([H])[C@H](C(CN1CCN(CC1)c1ccc(OC)cc1)=NO2)c1ccc(OC)cc1 |r,c:27|
Show InChI InChI=1S/C27H35N3O3/c1-31-22-11-7-20(8-12-22)27-24-5-3-4-6-26(24)33-28-25(27)19-29-15-17-30(18-16-29)21-9-13-23(32-2)14-10-21/h7-14,24,26-27H,3-6,15-19H2,1-2H3/t24-,26+,27+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106341
PNG
(CHEMBL3596282)
Show SMILES [H][C@@]12CCCC[C@]1([H])[C@H](C(CN1CCN(CC1)c1ccc(OC)cc1)=NO2)c1ccccc1 |r,c:27|
Show InChI InChI=1S/C26H33N3O2/c1-30-22-13-11-21(12-14-22)29-17-15-28(16-18-29)19-24-26(20-7-3-2-4-8-20)23-9-5-6-10-25(23)31-27-24/h2-4,7-8,11-14,23,25-26H,5-6,9-10,15-19H2,1H3/t23-,25+,26+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505837
PNG
(CHEMBL4591327)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1cc(F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C23H21FN4O2/c1-23(2,30)14-28-20-8-4-3-7-19(20)26-22(28)27-21(29)17-10-16(11-18(24)12-17)15-6-5-9-25-13-15/h3-13,30H,14H2,1-2H3,(H,26,27,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50505840
PNG
(CHEMBL4550104)
Show SMILES Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCN1\C(Nc3ccccc13)=N\C2=O |t:31|
Show InChI InChI=1S/C23H24N6O2/c1-15-12-16-13-19(25-15)17-14-24-28(2)22(17)31-11-7-3-6-10-29-20-9-5-4-8-18(20)26-23(29)27-21(16)30/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3,(H,26,27,30)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106342
PNG
(CHEMBL3596281)
Show SMILES COc1ccc(cc1)N1CCN(CC2=NOC(C)(C)CC2c2ccccc2)CC1 |t:14|
Show InChI InChI=1S/C24H31N3O2/c1-24(2)17-22(19-7-5-4-6-8-19)23(25-29-24)18-26-13-15-27(16-14-26)20-9-11-21(28-3)12-10-20/h4-12,22H,13-18H2,1-3H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505844
PNG
(CHEMBL4444231)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-4-3-10-19(20)25-22(27)26-21(28)17-8-5-7-16(13-17)18-9-6-12-24-14-18/h3-14,29H,15H2,1-2H3,(H,25,26,28)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50346334
PNG
(1,3,7-trihydroxy-2,4-diisoprenylxanthone | CHEMBL1...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2oc3ccc(-[#8])cc3c(=O)c2c1-[#8]
Show InChI InChI=1S/C23H24O5/c1-12(2)5-8-15-20(25)16(9-6-13(3)4)23-19(21(15)26)22(27)17-11-14(24)7-10-18(17)28-23/h5-7,10-11,24-26H,8-9H2,1-4H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELI...


J Nat Prod 74: 1117-25 (2011)


Article DOI: 10.1021/np200051j
BindingDB Entry DOI: 10.7270/Q20C4W31
More data for this
Ligand-Target Pair
DNA helicase IV


(Escherichia coli (strain K12))
BDBM50177713
PNG
(2-(5-oxo-5,11-dihydro-10-thia-dibenzo[a,d]cyclohep...)
Show SMILES CC(C(O)=O)c1ccc2SCc3ccccc3C(=O)c2c1
Show InChI InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-14(8-11)16(18)13-5-3-2-4-12(13)9-21-15/h2-8,10H,9H2,1H3,(H,19,20)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)


Bioorg Med Chem Lett 16: 923-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.110
BindingDB Entry DOI: 10.7270/Q2MS3SB8
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50535069
PNG
(CHEMBL4448648)
Show SMILES [Na;v0+].[#6]-n1c(-[#6](-[#8]C([#6])([#6])[#6])-[#6](-[#8-])=O)c(-c2ccc3-[#8]-[#6]-[#6]-[#6]-c3c2)c2ccccc12
Show InChI InChI=1S/C24H27NO4.Na/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19;/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27);/q;+1/p-1
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n/an/a 3.20E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as reduction in LED...


Bioorg Med Chem Lett 26: 4748-4752 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.037
BindingDB Entry DOI: 10.7270/Q2R214VC
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50508835
PNG
(CHEMBL4526711)
Show SMILES CC(C)(C)OC(C(O)=O)c1c(nc(-c2ccco2)c2ccccc12)-c1ccc2OCCCc2c1
Show InChI InChI=1S/C28H27NO5/c1-28(2,3)34-26(27(30)31)23-19-9-4-5-10-20(19)25(22-11-7-15-33-22)29-24(23)18-12-13-21-17(16-18)8-6-14-32-21/h4-5,7,9-13,15-16,26H,6,8,14H2,1-3H3,(H,30,31)
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n/an/a 3.55E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay


ACS Med Chem Lett 10: 215-220 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00633
BindingDB Entry DOI: 10.7270/Q24171C6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)
BDBM50505843
PNG
(CHEMBL4449589 | US11174245, # I-235)
Show SMILES CC(C)(O)Cn1c2ccccc2[nH]\c1=N/C(=O)c1ccnc(c1)-c1cccnc1
Show InChI InChI=1S/C22H21N5O2/c1-22(2,29)14-27-19-8-4-3-7-17(19)25-21(27)26-20(28)15-9-11-24-18(12-15)16-6-5-10-23-13-16/h3-13,29H,14H2,1-2H3,(H,25,26,28)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...


J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM241952
PNG
(Fukugetin)
Show SMILES Oc1ccc(cc1)C1Oc2cc(O)cc(O)c2C(=O)C1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H
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n/an/a 3.80E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin) using Z-FR-MCA as substrate by spectrofluorimetric method


J Nat Prod 82: 657-679 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00018
BindingDB Entry DOI: 10.7270/Q29W0JTR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50106333
PNG
(CHEMBL3596289)
Show SMILES CC1(C)CC(C(Cn2c3ccccc3c3ccccc23)=NO1)c1ccc(Cl)cc1 |c:22|
Show InChI InChI=1S/C25H23ClN2O/c1-25(2)15-21(17-11-13-18(26)14-12-17)22(27-29-25)16-28-23-9-5-3-7-19(23)20-8-4-6-10-24(20)28/h3-14,21H,15-16H2,1-2H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Bangalore University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 25: 2931-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.047
BindingDB Entry DOI: 10.7270/Q2D220D5
More data for this
Ligand-Target Pair
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