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Compile Data Set for Download or QSAR

Found 164 hits from Bayer HealthCare   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50246899
PNG
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17759
PNG
((2S)-2-(phosphonomethyl)pentanedioic acid | (S)-2-...)
Show SMILES OC(=O)CC[C@H](CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)/t4-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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0.300n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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0.400n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21244
PNG
(2-[(1S,2S,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1
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0.510n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 620-32 (2004)


Article DOI: 10.1124/jpet.103.062836
BindingDB Entry DOI: 10.7270/Q2N0154R
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM21244
PNG
(2-[(1S,2S,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 620-32 (2004)


Article DOI: 10.1124/jpet.103.062836
BindingDB Entry DOI: 10.7270/Q2N0154R
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor


(Rattus norvegicus (rat))
BDBM21244
PNG
(2-[(1S,2S,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohe...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1
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1.15n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 620-32 (2004)


Article DOI: 10.1124/jpet.103.062836
BindingDB Entry DOI: 10.7270/Q2N0154R
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50398811
PNG
(CHEMBL2177507)
Show SMILES OC(=O)[C@@H](F)C[C@H](CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208974
PNG
(CHEMBL390543 | N-cyclohexyl-2-(2,4-dichlorophenyl)...)
Show SMILES Cc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H23Cl2N3O/c1-15-7-10-18(11-8-15)28-14-21(23(29)26-17-5-3-2-4-6-17)27-22(28)19-12-9-16(24)13-20(19)25/h7-14,17H,2-6H2,1H3,(H,26,29)
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1.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208948
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl...)
Show SMILES Clc1ccc(cc1)-n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H21Cl2N3O/c23-15-10-12-17(13-11-15)27-14-20(22(28)25-16-6-2-1-3-7-16)26-21(27)18-8-4-5-9-19(18)24/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)
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2.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198507
PNG
(2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-methyl...)
Show SMILES Cc1c2c(CCN(N3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H24Cl3N3O/c1-16-23-22(11-14-30(25(23)32)29-12-3-2-4-13-29)31(21-10-9-19(27)15-20(21)28)24(16)17-5-7-18(26)8-6-17/h5-10,15H,2-4,11-14H2,1H3
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2.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50398808
PNG
(CHEMBL2177506)
Show SMILES OC(=O)[C@H](F)C[C@@H](CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198532
PNG
(1-(2-chlorophenyl)-2-(4-chlorophenyl)-5-cyclohexyl...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C26H26Cl2N2O/c1-17-24-23(15-16-29(26(24)31)20-7-3-2-4-8-20)30(22-10-6-5-9-21(22)28)25(17)18-11-13-19(27)14-12-18/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3
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2.80n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50398810
PNG
(CHEMBL2177509)
Show SMILES OC(=O)[C@H](F)C[C@H](CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Inhibition of NAALADase activity in human LNCaP cell membranes assessed as inhibition of [3H]NAG conversion to [3H]glutamate after 30 mins by liquid ...


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198519
PNG
(1-(2-chlorophenyl)-2-(4-chlorophenyl)-3-methyl-5-(...)
Show SMILES Cc1c2c(CCN(N3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccccc1Cl
Show InChI InChI=1S/C25H25Cl2N3O/c1-17-23-22(13-16-29(25(23)31)28-14-5-2-6-15-28)30(21-8-4-3-7-20(21)27)24(17)18-9-11-19(26)12-10-18/h3-4,7-12H,2,5-6,13-16H2,1H3
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3.5n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208975
PNG
(1-(4-bromophenyl)-2-(2-chlorophenyl)-5-ethyl-N-((1...)
Show SMILES CCc1c(nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C24H25BrClN3O2/c1-2-20-22(24(31)27-19-9-5-6-10-21(19)30)28-23(17-7-3-4-8-18(17)26)29(20)16-13-11-15(25)12-14-16/h3-4,7-8,11-14,19,21,30H,2,5-6,9-10H2,1H3,(H,27,31)/t19-,21-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50140237
PNG
(1-(4-Chloro-phenyl)-2-(2,4-dichloro-phenyl)-1H-imi...)
Show SMILES Clc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H20Cl3N3O/c23-14-6-9-17(10-7-14)28-13-20(22(29)26-16-4-2-1-3-5-16)27-21(28)18-11-8-15(24)12-19(18)25/h6-13,16H,1-5H2,(H,26,29)
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3.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198526
PNG
(5-cyclohexyl-1-(2,4-dichlorophenyl)-3-methyl-2-(4-...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(cc1)C(F)(F)F)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H25Cl2F3N2O/c1-16-24-23(13-14-33(26(24)35)20-5-3-2-4-6-20)34(22-12-11-19(28)15-21(22)29)25(16)17-7-9-18(10-8-17)27(30,31)32/h7-12,15,20H,2-6,13-14H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208955
PNG
(2-(2-chlorophenyl)-N-cyclohexyl-1-p-tolyl-1H-imida...)
Show SMILES Cc1ccc(cc1)-n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H24ClN3O/c1-16-11-13-18(14-12-16)27-15-21(23(28)25-17-7-3-2-4-8-17)26-22(27)19-9-5-6-10-20(19)24/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,25,28)
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4.60n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208951
PNG
(CHEMBL229583 | N-cyclohexyl-2-(2,4-dichlorophenyl)...)
Show SMILES COc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H23Cl2N3O2/c1-30-18-10-8-17(9-11-18)28-14-21(23(29)26-16-5-3-2-4-6-16)27-22(28)19-12-7-15(24)13-20(19)25/h7-14,16H,2-6H2,1H3,(H,26,29)
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4.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208968
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-5-ethyl-N-((...)
Show SMILES CCc1c(nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C24H25Cl2N3O2/c1-2-20-22(24(31)27-19-9-5-6-10-21(19)30)28-23(17-7-3-4-8-18(17)26)29(20)16-13-11-15(25)12-14-16/h3-4,7-8,11-14,19,21,30H,2,5-6,9-10H2,1H3,(H,27,31)/t19-,21-/m0/s1
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5n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50304731
PNG
((S)-2-(3-((S)-1-Carboxy-2-(furan-2-yl)ethyl)ureido...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc1ccco1)C(O)=O
Show InChI InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50304722
PNG
((S)-2-(3-((S)-1-Carboxybut-3-ynyl)ureido)-6-(4-iod...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O
Show InChI InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198529
PNG
(5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)-c1c(C)c2c(CCN(C3CCCCC3)C2=O)n1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H30Cl2N2O3/c1-17-26-23(13-14-31(28(26)33)20-7-5-4-6-8-20)32(22-11-10-19(29)16-21(22)30)27(17)18-9-12-24(34-2)25(15-18)35-3/h9-12,15-16,20H,4-8,13-14H2,1-3H3
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5.5n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208972
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((1S,2S)-2...)
Show SMILES CCCc1c(nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C25H27Cl2N3O2/c1-2-7-21-23(25(32)28-20-10-5-6-11-22(20)31)29-24(18-8-3-4-9-19(18)27)30(21)17-14-12-16(26)13-15-17/h3-4,8-9,12-15,20,22,31H,2,5-7,10-11H2,1H3,(H,28,32)/t20-,22-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198525
PNG
(5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(4-fluorophe...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(F)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H25Cl2FN2O/c1-16-24-23(13-14-30(26(24)32)20-5-3-2-4-6-20)31(22-12-9-18(27)15-21(22)28)25(16)17-7-10-19(29)11-8-17/h7-12,15,20H,2-6,13-14H2,1H3
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6n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208969
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((1S,2R)-2...)
Show SMILES O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)c1cn(c(n1)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl2N3O2/c26-16-9-11-17(12-10-16)30-14-21(28-24(30)19-7-3-4-8-20(19)27)25(32)29-23-18-6-2-1-5-15(18)13-22(23)31/h1-12,14,22-23,31H,13H2,(H,29,32)/t22-,23+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208978
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((1S,2S)-2...)
Show SMILES Cc1c(nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14-21(23(30)26-19-8-4-5-9-20(19)29)27-22(17-6-2-3-7-18(17)25)28(14)16-12-10-15(24)11-13-16/h2-3,6-7,10-13,19-20,29H,4-5,8-9H2,1H3,(H,26,30)/t19-,20-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208973
PNG
(1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dimethylphe...)
Show SMILES Cc1ccc(-c2nc(cn2-c2ccc(Cl)cc2)C(=O)NC2CCCCC2)c(C)c1
Show InChI InChI=1S/C24H26ClN3O/c1-16-8-13-21(17(2)14-16)23-27-22(24(29)26-19-6-4-3-5-7-19)15-28(23)20-11-9-18(25)10-12-20/h8-15,19H,3-7H2,1-2H3,(H,26,29)
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7.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198513
PNG
(2-(4-chlorophenyl)-5-cyclohexyl-1-(2,4-dichlorophe...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H25Cl3N2O/c1-16-24-23(13-14-30(26(24)32)20-5-3-2-4-6-20)31(22-12-11-19(28)15-21(22)29)25(16)17-7-9-18(27)10-8-17/h7-12,15,20H,2-6,13-14H2,1H3
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7.5n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198516
PNG
(1-(2-chlorophenyl)-5-cyclohexyl-2-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-c1c(C)c2c(CCN(C3CCCCC3)C2=O)n1-c1ccccc1Cl
Show InChI InChI=1S/C27H29ClN2O2/c1-18-25-24(16-17-29(27(25)31)20-8-4-3-5-9-20)30(23-11-7-6-10-22(23)28)26(18)19-12-14-21(32-2)15-13-19/h6-7,10-15,20H,3-5,8-9,16-17H2,1-2H3
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7.5n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50123692
PNG
(5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-1H-pyr...)
Show SMILES Clc1ccc(cc1)-c1cc(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C21H19Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12-13H,1-3,10-11H2,(H,26,29)
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7.80n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198511
PNG
(5-cyclohexyl-1-(2,4-dichlorophenyl)-2-(4-methoxyph...)
Show SMILES COc1ccc(cc1)-c1c(C)c2c(CCN(C3CCCCC3)C2=O)n1-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H28Cl2N2O2/c1-17-25-24(14-15-30(27(25)32)20-6-4-3-5-7-20)31(23-13-10-19(28)16-22(23)29)26(17)18-8-11-21(33-2)12-9-18/h8-13,16,20H,3-7,14-15H2,1-2H3
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7.90n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50102258
PNG
((S)-2-[3-((S)-3-Carboxy-1-carboxy-propyl)-ureido]-...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C11H16N2O9/c14-7(15)3-1-5(9(18)19)12-11(22)13-6(10(20)21)2-4-8(16)17/h5-6H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,12,13,22)/t5-,6-/m0/s1
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8n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208956
PNG
(CHEMBL229584 | N-cyclohexyl-2-(2,4-dichlorophenyl)...)
Show SMILES Fc1ccc(cc1)-n1cc(nc1-c1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H20Cl2FN3O/c23-14-6-11-18(19(24)12-14)21-27-20(22(29)26-16-4-2-1-3-5-16)13-28(21)17-9-7-15(25)8-10-17/h6-13,16H,1-5H2,(H,26,29)
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8.20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208982
PNG
(2-(2-chlorophenyl)-N-cyclohexyl-1-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)-n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H24ClN3O2/c1-29-18-13-11-17(12-14-18)27-15-21(23(28)25-16-7-3-2-4-8-16)26-22(27)19-9-5-6-10-20(19)24/h5-6,9-16H,2-4,7-8H2,1H3,(H,25,28)
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9n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198535
PNG
(5-cyclohexyl-1-(2,4-dichlorophenyl)-3-methyl-2-(4-...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(C=C)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H28Cl2N2O/c1-3-19-9-11-20(12-10-19)27-18(2)26-25(32(27)24-14-13-21(29)17-23(24)30)15-16-31(28(26)33)22-7-5-4-6-8-22/h3,9-14,17,22H,1,4-8,15-16H2,2H3
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9.80n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50198517
PNG
(5-cyclohexyl-1-(2,4-dichlorophenyl)-3-methyl-2-p-t...)
Show SMILES Cc1c2c(CCN(C3CCCCC3)C2=O)n(c1-c1ccc(C)cc1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H28Cl2N2O/c1-17-8-10-19(11-9-17)26-18(2)25-24(31(26)23-13-12-20(28)16-22(23)29)14-15-30(27(25)32)21-6-4-3-5-7-21/h8-13,16,21H,3-7,14-15H2,1-2H3
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10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK cells


Bioorg Med Chem Lett 17: 673-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.095
BindingDB Entry DOI: 10.7270/Q2M9089N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208971
PNG
(5-butyl-2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((...)
Show SMILES CCCCc1c(nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C26H29Cl2N3O2/c1-2-3-11-22-24(26(33)29-21-10-6-7-12-23(21)32)30-25(19-8-4-5-9-20(19)28)31(22)18-15-13-17(27)14-16-18/h4-5,8-9,13-16,21,23,32H,2-3,6-7,10-12H2,1H3,(H,29,33)/t21-,23-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50304751
PNG
((S)-2-(3-((S)-1-Carboxybut-3-enyl)ureido)-6-(4-iod...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O
Show InChI InChI=1S/C19H24IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h2,7-10,14-15H,1,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
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11n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM86515
PNG
(CAS_1972-08-3 | NSC_16078 | THC, delta 9 | US94161...)
Show SMILES CCCCCc1cc(O)c2C3C=C(C)CCC3C(C)(C)Oc2c1
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
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13.7n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 620-32 (2004)


Article DOI: 10.1124/jpet.103.062836
BindingDB Entry DOI: 10.7270/Q2N0154R
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50304735
PNG
((S)-2-(3-((S)-1-Carboxy-2-(thiazol-4-yl)ethyl)urei...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc1cscn1)C(O)=O
Show InChI InChI=1S/C20H23IN4O6S/c21-13-6-4-12(5-7-13)17(26)22-8-2-1-3-15(18(27)28)24-20(31)25-16(19(29)30)9-14-10-32-11-23-14/h4-7,10-11,15-16H,1-3,8-9H2,(H,22,26)(H,27,28)(H,29,30)(H2,24,25,31)/t15-,16-/m0/s1
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16.1n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50304732
PNG
((S)-2-(3-((S)-1-Carboxy-2-(thiophen-2-yl)ethyl)ure...)
Show SMILES OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc1cccs1)C(O)=O
Show InChI InChI=1S/C21H24IN3O6S/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
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16.2n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Binding affinity to NAALADase


J Med Chem 55: 9510-20 (2012)


Article DOI: 10.1021/jm300710j
BindingDB Entry DOI: 10.7270/Q28053R3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208976
PNG
(CHEMBL395322 | rac-2-(2-chlorophenyl)-1-(4-chlorop...)
Show SMILES O[C@H]1[C@H](Cc2ccccc12)NC(=O)c1cn(c(n1)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl2N3O2/c26-16-9-11-17(12-10-16)30-14-22(28-24(30)19-7-3-4-8-20(19)27)25(32)29-21-13-15-5-1-2-6-18(15)23(21)31/h1-12,14,21,23,31H,13H2,(H,29,32)/t21-,23+/m0/s1
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17n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208970
PNG
(2-(2-chlorophenyl)-N-cyclohexyl-1-(4-methylcyclohe...)
Show SMILES CC1CCC(CC1)n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H30ClN3O/c1-16-11-13-18(14-12-16)27-15-21(23(28)25-17-7-3-2-4-8-17)26-22(27)19-9-5-6-10-20(19)24/h5-6,9-10,15-18H,2-4,7-8,11-14H2,1H3,(H,25,28)
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17n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208979
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((1R,2S)-2...)
Show SMILES O[C@H]1Cc2ccccc2[C@H]1NC(=O)c1cn(c(n1)-c1ccccc1Cl)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl2N3O2/c26-16-9-11-17(12-10-16)30-14-21(28-24(30)19-7-3-4-8-20(19)27)25(32)29-23-18-6-2-1-5-15(18)13-22(23)31/h1-12,14,22-23,31H,13H2,(H,29,32)/t22-,23+/m0/s1
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18n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208949
PNG
(2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((1S,2S)-2...)
Show SMILES CC(C)c1c(nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O
Show InChI InChI=1S/C25H27Cl2N3O2/c1-15(2)23-22(25(32)28-20-9-5-6-10-21(20)31)29-24(18-7-3-4-8-19(18)27)30(23)17-13-11-16(26)12-14-17/h3-4,7-8,11-15,20-21,31H,5-6,9-10H2,1-2H3,(H,28,32)/t20-,21-/m0/s1
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18n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208964
PNG
(5-bromo-2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-((...)
Show SMILES O[C@H]1CCCC[C@@H]1NC(=O)c1nc(-c2ccccc2Cl)n(c1Br)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20BrCl2N3O2/c23-20-19(22(30)26-17-7-3-4-8-18(17)29)27-21(15-5-1-2-6-16(15)25)28(20)14-11-9-13(24)10-12-14/h1-2,5-6,9-12,17-18,29H,3-4,7-8H2,(H,26,30)/t17-,18-/m0/s1
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19n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50208967
PNG
(2-(2-chlorophenyl)-N-cyclohexyl-1-(4-fluorophenyl)...)
Show SMILES Fc1ccc(cc1)-n1cc(nc1-c1ccccc1Cl)C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H21ClFN3O/c23-19-9-5-4-8-18(19)21-26-20(22(28)25-16-6-2-1-3-7-16)14-27(21)17-12-10-15(24)11-13-17/h4-5,8-14,16H,1-3,6-7H2,(H,25,28)
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20n/an/an/an/an/an/an/an/a



Bayer HealthCare

Curated by ChEMBL


Assay Description
Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 2706-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.011
BindingDB Entry DOI: 10.7270/Q2H70FGB
More data for this
Ligand-Target Pair
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