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Compile Data Set for Download or QSAR

Found 590 hits with Last Name = 'beswick' and Initial = 'p'   
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
HRH3


(RAT)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.150n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM85023
PNG
(GR 168320 | GR-168320)
Show SMILES NC(=NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1 |w:2.2|
Show InChI InChI=1S/C15H25N5/c16-15(19-13-4-2-1-3-5-13)20-8-6-12(7-9-20)14-10-17-11-18-14/h10-13H,1-9H2,(H2,16,19)(H,17,18)
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0.150n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM85023
PNG
(GR 168320 | GR-168320)
Show SMILES NC(=NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1 |w:2.2|
Show InChI InChI=1S/C15H25N5/c16-15(19-13-4-2-1-3-5-13)20-8-6-12(7-9-20)14-10-17-11-18-14/h10-13H,1-9H2,(H2,16,19)(H,17,18)
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0.190n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.25n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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0.390n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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1.25n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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1.99n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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1.99n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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2.51n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22914
PNG
(CHEMBL260374 | N-cyclohexyl-4-(1H-imidazol-5-yl)pi...)
Show SMILES S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1
Show InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
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3.98n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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3.98n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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5.01n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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10n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22884
PNG
(2-[3-(1H-imidazol-5-yl)propyl]-1-(2-{[(5-methyl-1H...)
Show SMILES Cc1nc[nH]c1CSCCN=C(N)NCCCc1cnc[nH]1 |w:10.10|
Show InChI InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)
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12.6n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22884
PNG
(2-[3-(1H-imidazol-5-yl)propyl]-1-(2-{[(5-methyl-1H...)
Show SMILES Cc1nc[nH]c1CSCCN=C(N)NCCCc1cnc[nH]1 |w:10.10|
Show InChI InChI=1S/C14H23N7S/c1-11-13(21-10-19-11)8-22-6-5-18-14(15)17-4-2-3-12-7-16-9-20-12/h7,9-10H,2-6,8H2,1H3,(H,16,20)(H,19,21)(H3,15,17,18)
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19.9n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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25.1n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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25.1n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22888
PNG
(1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea | B...)
Show SMILES CNC(=S)NCCCCc1cnc[nH]1
Show InChI InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
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63.1n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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79.4n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM7966
PNG
(2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...)
Show SMILES NCCc1cnc[nH]1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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158n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
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5.01E+3n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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7.94E+3n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22893
PNG
(CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...)
Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1
Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1
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>1.00E+4n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Glaxo Research & Development Ltd.

Curated by PDSP Ki Database




Eur J Pharmacol 311: 305-10 (1996)


Article DOI: 10.1016/0014-2999(96)00428-1
BindingDB Entry DOI: 10.7270/Q2ZG6QSD
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297677
PNG
(CHEMBL551829 | N-benzyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
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n/an/a 0.25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 0.280n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50153990
PNG
(4-[2-(4-Ethoxy-phenyl)-pyrazolo[1,5-b]pyridazin-3-...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H18N4O3S/c1-2-27-16-9-5-15(6-10-16)20-19(18-4-3-13-22-24(18)23-20)14-7-11-17(12-8-14)28(21,25)26/h3-13H,2H2,1H3,(H2,21,25,26)
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n/an/a 0.440n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297669
PNG
(CHEMBL561891 | N-cyclohexyl-4-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50417280
PNG
(CHEMBL1271548)
Show SMILES CN1C[C@H](N(C)C1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C14H15ClF3N3O2/c1-20-7-10(21(2)13(20)23)12(22)19-6-8-4-3-5-9(11(8)15)14(16,17)18/h3-5,10H,6-7H2,1-2H3,(H,19,22)/t10-/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297672
PNG
(CHEMBL549393 | N-butyl-4-(4-(methylsulfonyl)phenyl...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297671
PNG
(4-(2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-y...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a<1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416599
PNG
(CHEMBL1222821)
Show SMILES CCN1[C@@H](CCC1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C15H16ClF3N2O2/c1-2-21-11(6-7-12(21)22)14(23)20-8-9-4-3-5-10(13(9)16)15(17,18)19/h3-5,11H,2,6-8H2,1H3,(H,20,23)/t11-/m0/s1
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n/an/a 1.58n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human P2X7 receptor by ethidium bromide release assay


Bioorg Med Chem Lett 20: 5080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.033
BindingDB Entry DOI: 10.7270/Q289173T
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297670
PNG
(CHEMBL539663 | GW-637185X | N-sec-butyl-4-(4-(meth...)
Show SMILES CCC(C)Nc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme ...


Bioorg Med Chem Lett 19: 4509-14 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.089
BindingDB Entry DOI: 10.7270/Q2W66KSC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50153994
PNG
(3-(4-Methanesulfonyl-phenyl)-2-phenyl-pyrazolo[1,5...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1c(nn2ncccc12)-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S/c1-25(23,24)16-11-9-14(10-12-16)18-17-8-5-13-20-22(17)21-19(18)15-6-3-2-4-7-15/h2-13H,1H3
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50417274
PNG
(CHEMBL1269248)
Show SMILES CN1C[C@H](N(C)C1=O)C(=O)NCc1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C13H15Cl2N3O2/c1-17-7-11(18(2)13(17)20)12(19)16-6-8-3-4-9(14)5-10(8)15/h3-5,11H,6-7H2,1-2H3,(H,16,19)/t11-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297668
PNG
(4-(2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidi...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416380
PNG
(CHEMBL1210561)
Show SMILES Cc1n[nH]c(C)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-8-11(9(2)22-21-8)6-13(23)20-7-10-4-3-5-12(14(10)16)15(17,18)19/h3-5H,6-7H2,1-2H3,(H,20,23)(H,21,22)
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416375
PNG
(CHEMBL1210623)
Show SMILES Cc1noc(C)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C15H14ClF3N2O2/c1-8-11(9(2)23-21-8)6-13(22)20-7-10-4-3-5-12(14(10)16)15(17,18)19/h3-5H,6-7H2,1-2H3,(H,20,22)
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50417273
PNG
(CHEMBL1271885)
Show SMILES CN1[C@@H](CN(C1=O)c1cn(C)cn1)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C17H17ClF3N5O2/c1-24-8-13(23-9-24)26-7-12(25(2)16(26)28)15(27)22-6-10-4-3-5-11(14(10)18)17(19,20)21/h3-5,8-9,12H,6-7H2,1-2H3,(H,22,27)/t12-/m0/s1
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n/an/a 2.51n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50297664
PNG
(CHEMBL559613 | N-methyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CN(c1ccc(C)cc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H18F3N3O2S/c1-13-4-8-15(9-5-13)26(2)19-24-17(12-18(25-19)20(21,22)23)14-6-10-16(11-7-14)29(3,27)28/h4-12H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...


Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50153982
PNG
(2-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-p...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells


Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416603
PNG
(CHEMBL1222883)
Show SMILES CN1[C@@H](CCC1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
PDB

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UniProtKB/SwissProt

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n/an/a 3.16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human P2X7 receptor by ethidium bromide release assay


Bioorg Med Chem Lett 20: 5080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.033
BindingDB Entry DOI: 10.7270/Q289173T
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416378
PNG
(CHEMBL1210563)
Show SMILES Cc1cnn(C)c1CC(=O)NCc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C15H15ClF3N3O/c1-9-7-21-22(2)12(9)6-13(23)20-8-10-4-3-5-11(14(10)16)15(17,18)19/h3-5,7H,6,8H2,1-2H3,(H,20,23)
PDB

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antibodypedia
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n/an/a 3.16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor ethidium bromide release assay


Bioorg Med Chem Lett 20: 4653-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.107
BindingDB Entry DOI: 10.7270/Q2DZ09HF
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50416603
PNG
(CHEMBL1222883)
Show SMILES CN1[C@@H](CCC1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
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n/an/a 3.16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50417272
PNG
(CHEMBL1271604)
Show SMILES CN1[C@@H](CNC1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C13H13ClF3N3O2/c1-20-9(6-19-12(20)22)11(21)18-5-7-3-2-4-8(10(7)14)13(15,16)17/h2-4,9H,5-6H2,1H3,(H,18,21)(H,19,22)/t9-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50417271
PNG
(CHEMBL1271769)
Show SMILES CN1[C@@H](COCC1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C14H14ClF3N2O3/c1-20-10(6-23-7-11(20)21)13(22)19-5-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50417278
PNG
(CHEMBL1271767)
Show SMILES CN1[C@@H](CC(F)(F)C1=O)C(=O)NCc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C14H12ClF5N2O2/c1-22-9(5-13(16,17)12(22)24)11(23)21-6-7-3-2-4-8(10(7)15)14(18,19)20/h2-4,9H,5-6H2,1H3,(H,21,23)/t9-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium accumulation assay


Bioorg Med Chem Lett 20: 6370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.101
BindingDB Entry DOI: 10.7270/Q2NC62GP
More data for this
Ligand-Target Pair
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