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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'iram' and Initial = 'f'   
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
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50218973
PNG
(CHEMBL44001)
Show SMILES CC1(C)OC(=C(C1=O)c1cccc(F)c1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C19H17FO4S/c1-19(2)18(21)16(13-5-4-6-14(20)11-13)17(24-19)12-7-9-15(10-8-12)25(3,22)23/h4-11H,1-3H3
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n/an/a 8.32n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of mouse COX-2 in LPS-induced mouse peritoneal macrophage assessed as reduction in PGE2 release incubated for 2 hrs by ELISA


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Phospholipase A2


(Apis mellifera)
BDBM50524139
PNG
(CHEMBL4467602)
Show SMILES CC(=O)OC(CCCCCCCCCCCCC(OC(C)=O)C1=CC(=O)OC1O)C1=CC(=O)OC1O |t:22,30|
Show InChI InChI=1S/C26H38O10/c1-17(27)33-21(19-15-23(29)35-25(19)31)13-11-9-7-5-3-4-6-8-10-12-14-22(34-18(2)28)20-16-24(30)36-26(20)32/h15-16,21-22,25-26,31-32H,3-14H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl furthe...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Phospholipase A2


(Apis mellifera)
BDBM50524135
PNG
(CHEMBL4570349)
Show SMILES CC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1O)C1=CC(=O)OC1O |t:28,36|
Show InChI InChI=1S/C32H50O10/c1-31(2,3)29(37)39-23(21-19-25(33)41-27(21)35)17-15-13-11-9-7-8-10-12-14-16-18-24(40-30(38)32(4,5)6)22-20-26(34)42-28(22)36/h19-20,23-24,27-28,35-36H,7-18H2,1-6H3
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n/an/a 20n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl furthe...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Phospholipase A2


(Apis mellifera)
BDBM50524140
PNG
(CHEMBL4447483)
Show SMILES OC1OC(=O)C=C1C(CCCCCCCCCCC(OC(=O)Nc1ccccc1)C1=CC(=O)OC1O)OC(=O)Nc1ccccc1 |c:5,t:31|
Show InChI InChI=1S/C34H40N2O10/c37-29-21-25(31(39)45-29)27(43-33(41)35-23-15-9-7-10-16-23)19-13-5-3-1-2-4-6-14-20-28(26-22-30(38)46-32(26)40)44-34(42)36-24-17-11-8-12-18-24/h7-12,15-18,21-22,27-28,31-32,39-40H,1-6,13-14,19-20H2,(H,35,41)(H,36,42)
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n/an/a 30n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl furthe...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))
BDBM50143486
PNG
(CHEMBL366422 | N-Acetyl-4-[4-(4-methanesulfonyl-ph...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(cc1)S(C)(=O)=O |t:14|
Show InChI InChI=1S/C19H17NO7S2/c1-12(21)20-29(25,26)16-9-3-13(4-10-16)17-11-27-19(22)18(17)14-5-7-15(8-6-14)28(2,23)24/h3-10H,11H2,1-2H3,(H,20,21)
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n/an/a 50n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 assessed as reduction in PGF2alpha production incubated for 15 mins by ELISA method


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50218964
PNG
(CHEMBL44223)
Show SMILES CC1(C)OC(=C(C1=O)c1cc(F)cc(F)c1)c1ccc(cc1)S(C)(=O)=O |c:4|
Show InChI InChI=1S/C19H16F2O4S/c1-19(2)18(22)16(12-8-13(20)10-14(21)9-12)17(25-19)11-4-6-15(7-5-11)26(3,23)24/h4-10H,1-3H3
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n/an/a 132n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of mouse COX-2 in LPS-induced mouse peritoneal macrophage assessed as reduction in PGE2 release incubated for 2 hrs by ELISA


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50127653
PNG
(1-(4-Methanesulfonyl-phenyl)-4,5-dihydro-3aH-napht...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C2C(CCc3ccccc23)OC1=O |t:11|
Show InChI InChI=1S/C19H16O4S/c1-24(21,22)14-9-6-13(7-10-14)17-18-15-5-3-2-4-12(15)8-11-16(18)23-19(17)20/h2-7,9-10,16H,8,11H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf9 cells


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50127652
PNG
(1-(4-Methanesulfonyl-phenyl)-8-methyl-4,5-dihydro-...)
Show SMILES Cc1ccc2CCC3OC(=O)C(=C3c2c1)c1ccc(cc1)S(C)(=O)=O |c:11|
Show InChI InChI=1S/C20H18O4S/c1-12-3-4-13-7-10-17-19(16(13)11-12)18(20(21)24-17)14-5-8-15(9-6-14)25(2,22)23/h3-6,8-9,11,17H,7,10H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX2 expressed in baculovirus infected Sf9 cells


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Cavia porcellus)
BDBM50078688
PNG
(3-(3,4-Difluoro-phenyl)-4-(4-methanesulfonyl-pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(F)c(F)c1 |t:11|
Show InChI InChI=1S/C17H12F2O4S/c1-24(21,22)12-5-2-10(3-6-12)13-9-23-17(20)16(13)11-4-7-14(18)15(19)8-11/h2-8H,9H2,1H3
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n/an/a 600n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of COX2 in guinea pig blood assessed as reduction of LPS-induced PGE2 accumulation at 10 to 10000 nM preincubated with LPS followed by com...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Phospholipase A2


(Apis mellifera)
BDBM50524136
PNG
(CHEMBL4553594)
Show SMILES CC(C)(C)C(=O)OC(CCCCCCCCCCCCC(OC(=O)C(C)(C)C)C1=CC(=O)OC1OC(=O)Nc1ccccc1)C1=CC(=O)OC1OC(=O)Nc1ccccc1 |t:28,46|
Show InChI InChI=1S/C46H60N2O12/c1-45(2,3)41(51)55-35(33-29-37(49)57-39(33)59-43(53)47-31-23-17-15-18-24-31)27-21-13-11-9-7-8-10-12-14-22-28-36(56-42(52)46(4,5)6)34-30-38(50)58-40(34)60-44(54)48-32-25-19-16-20-26-32/h15-20,23-26,29-30,35-36,39-40H,7-14,21-22,27-28H2,1-6H3,(H,47,53)(H,48,54)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 preincubated for 1 hr followed by addition of phosphotidylcholine and 1-palmitoyl-2-(1-14C) palmitoyl furthe...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50125626
PNG
(5-Hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-3-...)
Show SMILES CC1(O)OC(=O)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccccc1 |c:6|
Show InChI InChI=1S/C18H16O5S/c1-18(20)16(13-8-10-14(11-9-13)24(2,21)22)15(17(19)23-18)12-6-4-3-5-7-12/h3-11,20H,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in PGE2 formation preincubated for 15 mins followed by addition of LPS and measured aft...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))
BDBM50219502
PNG
(4-hydroxyphenyl beta-D-glucopyranoside | Arbutin |...)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
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n/an/a>1.60E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase (unknown origin) assessed as reduction in melanin formation


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50125624
PNG
(3-(4-Chloro-phenyl)-5-hydroxy-4-(4-methanesulfonyl...)
Show SMILES CC1(O)OC(=O)C(=C1c1ccc(cc1)S(C)(=O)=O)c1ccc(Cl)cc1 |c:6|
Show InChI InChI=1S/C18H15ClO5S/c1-18(21)16(12-5-9-14(10-6-12)25(2,22)23)15(17(20)24-18)11-3-7-13(19)8-4-11/h3-10,21H,1-2H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as reduction in PGE2 formation preincubated for 15 mins followed by addition of LPS and measured aft...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Oryctolagus cuniculus)
BDBM50078688
PNG
(3-(3,4-Difluoro-phenyl)-4-(4-methanesulfonyl-pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccc(F)c(F)c1 |t:11|
Show InChI InChI=1S/C17H12F2O4S/c1-24(21,22)12-5-2-10(3-6-12)13-9-23-17(20)16(13)11-4-7-14(18)15(19)8-11/h2-8H,9H2,1H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of COX2 in rabbit whole blood assessed as reduction of LPS-induced PGE2 accumulation at 10 to 10000 nM preincubated with LPS followed by c...


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Phospholipase A2


(Apis mellifera)
BDBM50524137
PNG
(CHEMBL4452147)
Show SMILES OC1OC(=O)C(F)=C1\C=C\c1ccccc1 |c:6|
Show InChI InChI=1S/C12H9FO3/c13-10-9(11(14)16-12(10)15)7-6-8-4-2-1-3-5-8/h1-7,11,14H/b7-6+
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n/an/a 3.00E+3n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM50487746
PNG
(CHEMBL2262593)
Show SMILES COc1ccc(cc1OC)C1OC(=O)C(O)=C1I |c:16|
Show InChI InChI=1S/C12H11IO5/c1-16-7-4-3-6(5-8(7)17-2)11-9(13)10(14)12(15)18-11/h3-5,11,14H,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of GSK3alpha/beta (unknown origin)


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50487746
PNG
(CHEMBL2262593)
Show SMILES COc1ccc(cc1OC)C1OC(=O)C(O)=C1I |c:16|
Show InChI InChI=1S/C12H11IO5/c1-16-7-4-3-6(5-8(7)17-2)11-9(13)10(14)12(15)18-11/h3-5,11,14H,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 (unknown origin)


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))
BDBM50487746
PNG
(CHEMBL2262593)
Show SMILES COc1ccc(cc1OC)C1OC(=O)C(O)=C1I |c:16|
Show InChI InChI=1S/C12H11IO5/c1-16-7-4-3-6(5-8(7)17-2)11-9(13)10(14)12(15)18-11/h3-5,11,14H,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in CHO cells cells assessed as reduction in PGE2 release


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
PDB
MMDB

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KEGG

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PDB
Article
PubMed
n/an/a 2.60E+4n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in human osteosarcoma cells assessed as reduction in PGE2 release


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosinase


(Homo sapiens (Human))
BDBM50524138
PNG
(CHEBI:74456 | CHEMBL3182150)
Show SMILES CC1=C(O)C(=O)CO1 |c:1|
Show InChI InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
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MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase (unknown origin) assessed as reduction in melanin formation


Eur J Med Chem 171: 66-92 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.021
BindingDB Entry DOI: 10.7270/Q2X92FQN
More data for this
Ligand-Target Pair