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Compile Data Set for Download or QSAR

Found 857 hits with Last Name = 'pelletier' 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
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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0.550n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1D receptor


Bioorg Med Chem 16: 6617-40 (2008)


Article DOI: 10.1016/j.bmc.2008.05.024
BindingDB Entry DOI: 10.7270/Q2FB52Q7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50243700
PNG
(4-(2-(4-(2-(trifluoromethyl)-1H-benzo[d]imidazol-4...)
Show SMILES FC(F)(F)c1nc2c(cccc2[nH]1)N1CCN(CCOc2cccc3[nH]c(=S)[nH]c23)CC1
Show InChI InChI=1S/C21H21F3N6OS/c22-21(23,24)19-25-13-3-1-5-15(17(13)27-19)30-9-7-29(8-10-30)11-12-31-16-6-2-4-14-18(16)28-20(32)26-14/h1-6H,7-12H2,(H,25,27)(H2,26,28,32)
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2.80n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)


Article DOI: 10.1016/j.bmc.2008.05.024
BindingDB Entry DOI: 10.7270/Q2FB52Q7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1676
PNG
((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1
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3.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1682
PNG
((4R,5S,6R,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31-,32+/m1/s1
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6n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073327
PNG
((1S,2R,3S,4R,8R,9R)-4-Benzyl-9-benzyloxy-2,3-dihyd...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N2[C@@H]3CC[C@]2(C[C@H]3OCc2ccccc2)[C@H]1O
Show InChI InChI=1S/C32H34N4O4/c37-29-27(16-21-7-3-1-4-8-21)35(19-23-11-12-25-24(15-23)18-33-34-25)31(39)36-26-13-14-32(36,30(29)38)17-28(26)40-20-22-9-5-2-6-10-22/h1-12,15,18,26-30,37-38H,13-14,16-17,19-20H2,(H,33,34)/t26-,27-,28-,29+,30+,32+/m1/s1
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9n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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19n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1A receptor


Bioorg Med Chem 16: 6617-40 (2008)


Article DOI: 10.1016/j.bmc.2008.05.024
BindingDB Entry DOI: 10.7270/Q2FB52Q7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50243699
PNG
(2-(trifluoromethyl)-7-(2-(4-(2-(trifluoromethyl)-1...)
Show SMILES FC(F)(F)c1nc2cccc(OCCN3CCN(CC3)c3cccc4[nH]c(nc34)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C22H20F6N6O/c23-21(24,25)19-29-13-3-1-5-15(17(13)31-19)34-9-7-33(8-10-34)11-12-35-16-6-2-4-14-18(16)32-20(30-14)22(26,27)28/h1-6H,7-12H2,(H,29,31)(H,30,32)
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60n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1B receptor


Bioorg Med Chem 16: 6617-40 (2008)


Article DOI: 10.1016/j.bmc.2008.05.024
BindingDB Entry DOI: 10.7270/Q2FB52Q7
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447108
PNG
(CHEMBL3112881)
Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+
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77n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC assessed as cleavage of SNAP-25 (141 to 206) after 30 mins by LC-MS analysis


J Med Chem 57: 669-76 (2014)


Article DOI: 10.1021/jm4012164
BindingDB Entry DOI: 10.7270/Q2GH9KDZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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230n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


Bioorg Med Chem 16: 6617-40 (2008)


Article DOI: 10.1016/j.bmc.2008.05.024
BindingDB Entry DOI: 10.7270/Q2FB52Q7
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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330n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human neurokinin NK2 receptor


J Med Chem 52: 2148-52 (2009)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442939
PNG
(CHEMBL3087158)
Show SMILES B[P@@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)CP(O)(O)=O |r|
Show InChI InChI=1S/C11H19BN5O11P3/c12-31(25,28-30(23,24)4-29(20,21)22)26-1-5-7(18)8(19)11(27-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4,12H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-,31-/m1/s1
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500n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073328
PNG
((1S,2R,3S,4R,8R,9R)-4,5-Dibenzyl-9-benzyloxy-2,3-d...)
Show SMILES O[C@@H]1[C@H](O)[C@]23CC[C@H]([C@@H](C2)OCc2ccccc2)N3C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C31H34N2O4/c34-28-26(18-22-10-4-1-5-11-22)32(20-23-12-6-2-7-13-23)30(36)33-25-16-17-31(33,29(28)35)19-27(25)37-21-24-14-8-3-9-15-24/h1-15,25-29,34-35H,16-21H2/t25-,26-,27-,28+,29+,31+/m1/s1
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750n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50256882
PNG
(6-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2ccc3nccnc3c2)CC1
Show InChI InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
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850n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human histamine H2 receptor


J Med Chem 52: 2148-52 (2009)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1678
PNG
((4R,5R,6R,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...)
Show SMILES O[C@H]1[C@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31-,32-/m1/s1
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1.35E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073329
PNG
((2R,3S,4R)-4-Benzyl-2,3-dihydroxy-5-(1H-indazol-5-...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O
Show InChI InChI=1S/C25H28N4O3/c30-22-21(13-16-4-2-1-3-5-16)28(15-17-6-7-20-18(12-17)14-26-27-20)24(32)29-19-8-10-25(29,11-9-19)23(22)31/h1-7,12,14,19,21-23,30-31H,8-11,13,15H2,(H,26,27)/t19-,21-,22+,23+,25+/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073330
PNG
((2R,3S,4R)-4,5-Dibenzyl-2,3-dihydroxy-5,7-diaza-tr...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O
Show InChI InChI=1S/C24H28N2O3/c27-21-20(15-17-7-3-1-4-8-17)25(16-18-9-5-2-6-10-18)23(29)26-19-11-13-24(26,14-12-19)22(21)28/h1-10,19-22,27-28H,11-16H2/t19-,20-,21+,22+,24+/m1/s1
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2.40E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073325
PNG
((2R,3R,4R)-4,5-Dibenzyl-2,3-dihydroxy-5,7-diaza-tr...)
Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O
Show InChI InChI=1S/C24H28N2O3/c27-21-20(15-17-7-3-1-4-8-17)25(16-18-9-5-2-6-10-18)23(29)26-19-11-13-24(26,14-12-19)22(21)28/h1-10,19-22,27-28H,11-16H2/t19-,20-,21-,22+,24+/m1/s1
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6.30E+3n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442938
PNG
(CHEMBL3087159)
Show SMILES B[P@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)CP(O)(O)=O |r|
Show InChI InChI=1S/C11H19BN5O11P3/c12-31(25,28-30(23,24)4-29(20,21)22)26-1-5-7(18)8(19)11(27-5)17-3-16-6-9(13)14-2-15-10(6)17/h2-3,5,7-8,11,18-19H,1,4,12H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11-,31+/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347446
PNG
(CHEMBL1802095)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C22H35BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347447
PNG
(CHEMBL1802096)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H32N10O17P4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442936
PNG
(CHEMBL3087166)
Show SMILES B[P@@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O |r|
Show InChI InChI=1S/C11H17BCl2N5O11P3/c12-33(27,30-32(25,26)11(13,14)31(22,23)24)28-1-4-6(20)7(21)10(29-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1,12H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t4-,6-,7-,10-,33-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347445
PNG
(CHEMBL1802094)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C22H35BN10O19P5/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073326
PNG
((2R,3R,4R)-4-Benzyl-2,3-dihydroxy-5,7-diaza-tricyc...)
Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)NC(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O
Show InChI InChI=1S/C17H22N2O3/c20-14-13(10-11-4-2-1-3-5-11)18-16(22)19-12-6-8-17(19,9-7-12)15(14)21/h1-5,12-15,20-21H,6-10H2,(H,18,22)/t12-,13-,14-,15+,17+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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2.10E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC


Bioorg Med Chem Lett 8: 3615-20 (1999)


BindingDB Entry DOI: 10.7270/Q2VX0FP1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50315826
PNG
(CHEMBL1094568 | [({[(2R,3S,4R,5R)-5-[6-amino-2-(me...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C12H17F2N5O9P2S/c1-31-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(28-10)2-27-30(25,26)12(13,14)29(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
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2.60E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442935
PNG
(CHEMBL3087167)
Show SMILES B[P@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O |r|
Show InChI InChI=1S/C11H17BCl2N5O11P3/c12-33(27,30-32(25,26)11(13,14)31(22,23)24)28-1-4-6(20)7(21)10(29-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1,12H2,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t4-,6-,7-,10-,33+/m1/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347445
PNG
(CHEMBL1802094)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C22H35BN10O19P5/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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3.10E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50315822
PNG
(({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-...)
Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(F)(F)P(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C12H18F2N5O12P3S/c1-35-11-17-8(15)5-9(18-11)19(3-16-5)10-7(21)6(20)4(30-10)2-29-34(27,28)31-33(25,26)12(13,14)32(22,23)24/h3-4,6-7,10,20-21H,2H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347448
PNG
(CHEMBL1802097)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c(N)ncnc23)O1 |r|
Show InChI InChI=1S/C22H32N10O15P4/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28)/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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5.10E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50442937
PNG
(CHEMBL3087160)
Show SMILES B[P@](=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(SC)nc12)OP(O)(=O)CP(O)(O)=O |r|
Show InChI InChI=1S/C12H21BN5O11P3S/c1-33-12-16-9(14)6-10(17-12)18(3-15-6)11-8(20)7(19)5(28-11)2-27-32(13,26)29-31(24,25)4-30(21,22)23/h3,5,7-8,11,19-20H,2,4,13H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7-,8-,11-,32+/m1/s1
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5.60E+4n/an/an/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate preincubated for 3...


J Med Chem 56: 8308-20 (2013)


Article DOI: 10.1021/jm400918s
BindingDB Entry DOI: 10.7270/Q2F47QMF
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347448
PNG
(CHEMBL1802097)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c(N)ncnc23)O1 |r|
Show InChI InChI=1S/C22H32N10O15P4/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28)/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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8.00E+4n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347446
PNG
(CHEMBL1802095)
Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C22H35BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t11-,12-,13+,14+,15+,16+/m0/s1
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1.45E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1


(Homo sapiens (Human))
BDBM50347447
PNG
(CHEMBL1802096)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H32N10O17P4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1
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1.47E+5n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of human NPP1 expressed in COS7 cells assessed as enzyme-substrate-inhibitor dissociation constant using pnp-TMP as the substrate after 15...


J Med Chem 53: 8485-97 (2010)


Article DOI: 10.1021/jm100597c
BindingDB Entry DOI: 10.7270/Q22V2GF7
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50105469
PNG
((S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(2-oxo-...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C34H45N7O5/c1-34(2,3)46-31(43)27(13-8-9-17-35)37-30(42)28(20-22-21-36-25-11-5-4-10-24(22)25)39-32(44)40-18-15-23(16-19-40)41-29-14-7-6-12-26(29)38-33(41)45/h4-7,10-12,14,21,23,27-28,36H,8-9,13,15-20,35H2,1-3H3,(H,37,42)(H,38,45)(H,39,44)/t27-,28+/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes


Bioorg Med Chem Lett 11: 2731-4 (2001)


BindingDB Entry DOI: 10.7270/Q2JW8D5S
More data for this
Ligand-Target Pair
Eukaryotic initiation factor 4A-I


(Homo sapiens (Human))
BDBM50388144
PNG
(CHEMBL2058177)
Show SMILES CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1)cc(OC)cc3OC |r|
Show InChI InChI=1S/C28H29NO8/c1-33-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(31)29-36-4)25(30)27(28,32)24-20(35-3)14-19(34-2)15-21(24)37-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of eIF4A1-mediated protein synthesis in human BJAB cells assessed as inhibition of [35S]Met incorporation after 72 hr by scintillation cou...


J Med Chem 55: 558-62 (2012)


Article DOI: 10.1021/jm201263k
BindingDB Entry DOI: 10.7270/Q2MS3TTZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as inhibition of IL-1-induced IL-6 production by trans-repression ...


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50356050
PNG
(CHEMBL1911650)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(ccc2[nH]1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N2O2/c1-21(2,18-10-16(24)5-7-20(18)31-3)13-22(30,23(25,26)27)11-17-9-15-8-14(12-28)4-6-19(15)29-17/h4-10,29-30H,11,13H2,1-3H3/t22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect ce...


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326943
PNG
((R)-2-((1H-pyrrolo[2,3-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-6-7-26-11-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326945
PNG
((R)-2-((1H-pyrrolo[3,2-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-11-26-7-6-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor


Bioorg Med Chem Lett 19: 1986-90 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.043
BindingDB Entry DOI: 10.7270/Q28S4PS4
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50244213
PNG
(5-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CCn1cc(CN2CCN(CC2)c2cccc3[nH]c(nc23)-c2ccc(cc2)C(C)(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H34N6O2/c1-5-33-18-20(26(35)31-27(33)36)17-32-13-15-34(16-14-32)23-8-6-7-22-24(23)30-25(29-22)19-9-11-21(12-10-19)28(2,3)4/h6-12,18H,5,13-17H2,1-4H3,(H,29,30)(H,31,35,36)
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor


Bioorg Med Chem 16: 6617-40 (2008)


Article DOI: 10.1016/j.bmc.2008.05.024
BindingDB Entry DOI: 10.7270/Q2FB52Q7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50256836
PNG
(7-((4-(2-(4-tert-butylphenyl)-1H-benzo[d]imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc2c(cccc2[nH]1)N1CCN(Cc2cnc3[nH]c(=O)c(=O)[nH]c3c2)CC1
Show InChI InChI=1S/C29H31N7O2/c1-29(2,3)20-9-7-19(8-10-20)25-31-21-5-4-6-23(24(21)33-25)36-13-11-35(12-14-36)17-18-15-22-26(30-16-18)34-28(38)27(37)32-22/h4-10,15-16H,11-14,17H2,1-3H3,(H,31,33)(H,32,37)(H,30,34,38)
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n/an/a 1.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor


J Med Chem 52: 2148-52 (2009)


Article DOI: 10.1021/jm801572m
BindingDB Entry DOI: 10.7270/Q2ZC82RT
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50374683
PNG
(CHEMBL258045)
Show SMILES CN1CCC(CC1)NC(=O)c1csc(NC(=O)c2ccc3cc4C(=O)NCC5(CCC5)n4c3c2)n1
Show InChI InChI=1S/C25H28N6O3S/c1-30-9-5-17(6-10-30)27-22(33)18-13-35-24(28-18)29-21(32)16-4-3-15-11-20-23(34)26-14-25(7-2-8-25)31(20)19(15)12-16/h3-4,11-13,17H,2,5-10,14H2,1H3,(H,26,34)(H,27,33)(H,28,29,32)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 18: 938-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.037
BindingDB Entry DOI: 10.7270/Q22B8ZWZ
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50374682
PNG
(CHEMBL403154)
Show SMILES CC(C)(C)CN1CCC(CC1)NC(=O)c1csc(NC(=O)c2ccc3cc4C(=O)NCC(C)(C)n4c3c2)n1
Show InChI InChI=1S/C28H36N6O3S/c1-27(2,3)16-33-10-8-19(9-11-33)30-24(36)20-14-38-26(31-20)32-23(35)18-7-6-17-12-22-25(37)29-15-28(4,5)34(22)21(17)13-18/h6-7,12-14,19H,8-11,15-16H2,1-5H3,(H,29,37)(H,30,36)(H,31,32,35)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 18: 938-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.037
BindingDB Entry DOI: 10.7270/Q22B8ZWZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50001768
PNG
(CHEMBL3233281)
Show SMILES Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C |r|
Show InChI InChI=1S/C24H31FN2O/c1-16-7-8-18(25)12-20(16)23(5,6)15-24(28,22(2,3)4)13-19-11-17-14-26-10-9-21(17)27-19/h7-12,14,27-28H,13,15H2,1-6H3/t24-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 1934-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.005
BindingDB Entry DOI: 10.7270/Q2251KPB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50356060
PNG
(CHEMBL1911664)
Show SMILES CC(C)(C[C@@](O)(Cc1cc2ccc(cc2[nH]1)C#N)C(F)(F)F)c1cc(cc2CCOc12)S(C)(=O)=O |r|
Show InChI InChI=1S/C25H25F3N2O4S/c1-23(2,20-11-19(35(3,32)33)10-17-6-7-34-22(17)20)14-24(31,25(26,27)28)12-18-9-16-5-4-15(13-29)8-21(16)30-18/h4-5,8-11,30-31H,6-7,12,14H2,1-3H3/t24-/m0/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect ce...


Bioorg Med Chem Lett 21: 6842-51 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.018
BindingDB Entry DOI: 10.7270/Q2CV4J51
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326932
PNG
(2-((1H-pyrrolo[3,2-b]pyridin-1-yl)methyl)-1,1,1-tr...)
Show SMILES COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc12)C(F)(F)F
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,15-11-14(22)6-7-18(15)29-3)12-20(28,21(23,24)25)13-27-10-8-16-17(27)5-4-9-26-16/h4-11,28H,12-13H2,1-3H3
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluore...


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50326945
PNG
((R)-2-((1H-pyrrolo[3,2-c]pyridin-2-yl)methyl)-1,1,...)
Show SMILES COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F4N2O2/c1-19(2,16-9-14(22)4-5-18(16)29-3)12-20(28,21(23,24)25)10-15-8-13-11-26-7-6-17(13)27-15/h4-9,11,27-28H,10,12H2,1-3H3/t20-/m0/s1
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Boehringer-Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA


J Med Chem 53: 6681-98 (2010)


Article DOI: 10.1021/jm100751q
BindingDB Entry DOI: 10.7270/Q2571D0X
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50374681
PNG
(CHEMBL257834)
Show SMILES CC(C)(C)CN1CCC(CC1)NC(=O)c1csc(NC(=O)c2ccc3cc4C(=O)NCC5(CCC5)n4c3c2)n1
Show InChI InChI=1S/C29H36N6O3S/c1-28(2,3)17-34-11-7-20(8-12-34)31-25(37)21-15-39-27(32-21)33-24(36)19-6-5-18-13-23-26(38)30-16-29(9-4-10-29)35(23)22(18)14-19/h5-6,13-15,20H,4,7-12,16-17H2,1-3H3,(H,30,38)(H,31,37)(H,32,33,36)
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 18: 938-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.037
BindingDB Entry DOI: 10.7270/Q22B8ZWZ
More data for this
Ligand-Target Pair
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