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Compile Data Set for Download or QSAR

Found 362 hits with Last Name = 'minutolo' and Initial = 'f'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50133069
PNG
(3'-Ethylamino-[1,1';2',1'']terphenyl-4'-carbaldehy...)
Show SMILES CCNc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C21H20N2O/c1-2-22-21-18(15-23-24)13-14-19(16-9-5-3-6-10-16)20(21)17-11-7-4-8-12-17/h3-14,22H,2,15H2,1H3
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0.0480n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor betacompared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029978
PNG
(CHEMBL3353441)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |r,wU:4.7,1.0,(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29)/t14-,19+
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0.120n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133070
PNG
(CHEMBL335465 | [1,1';2',1'']Terphenyl-4'-carbaldeh...)
Show SMILES O=NCc1ccc(-c2ccccc2)c(c1)-c1ccccc1
Show InChI InChI=1S/C19H15NO/c21-20-14-15-11-12-18(16-7-3-1-4-8-16)19(13-15)17-9-5-2-6-10-17/h1-13H,14H2
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0.150n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha compared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029963
PNG
(CHEMBL3353452)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(cnc2n(CCN2CCOCC2)c1=O)-c1cccs1 |(26.44,-2.21,;25.11,-2.98,;25.11,-4.52,;23.79,-5.29,;22.45,-4.52,;22.44,-2.99,;23.77,-2.21,;21.12,-5.3,;19.78,-4.54,;19.77,-3,;18.45,-5.31,;17.12,-4.55,;15.79,-5.33,;14.46,-4.56,;13.13,-5.33,;13.13,-6.88,;14.46,-7.65,;15.79,-6.87,;17.13,-7.64,;17.13,-9.17,;18.46,-9.94,;18.47,-11.48,;17.14,-12.25,;17.14,-13.78,;18.47,-14.56,;19.81,-13.79,;19.81,-12.24,;18.46,-6.86,;19.8,-7.63,;11.79,-4.56,;10.38,-5.19,;9.35,-4.05,;10.12,-2.71,;11.63,-3.03,)|
Show InChI InChI=1S/C26H32N4O3S/c1-18-4-6-21(7-5-18)28-25(31)22-16-19-15-20(23-3-2-14-34-23)17-27-24(19)30(26(22)32)9-8-29-10-12-33-13-11-29/h2-3,14-18,21H,4-13H2,1H3,(H,28,31)
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0.170n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029958
PNG
(CHEMBL3353439)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29)
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50133070
PNG
(CHEMBL335465 | [1,1';2',1'']Terphenyl-4'-carbaldeh...)
Show SMILES O=NCc1ccc(-c2ccccc2)c(c1)-c1ccccc1
Show InChI InChI=1S/C19H15NO/c21-20-14-15-11-12-18(16-7-3-1-4-8-16)19(13-15)17-9-5-2-6-10-17/h1-13H,14H2
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0.270n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor betacompared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029962
PNG
(CHEMBL3353450)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cc(cnc2n(Cc2ccc(F)cc2)c1=O)-c1ccco1 |r,wU:4.7,1.0,(23.36,-18.24,;22.03,-19.01,;22.03,-20.55,;20.71,-21.32,;19.37,-20.55,;19.36,-19.02,;20.69,-18.24,;18.04,-21.33,;16.7,-20.57,;16.69,-19.03,;15.37,-21.34,;14.04,-20.58,;12.71,-21.36,;11.37,-20.59,;10.05,-21.36,;10.04,-22.91,;11.38,-23.68,;12.71,-22.9,;14.05,-23.67,;14.05,-25.21,;15.38,-25.97,;15.38,-27.51,;16.71,-28.28,;18.05,-27.5,;19.38,-28.27,;18.04,-25.96,;16.71,-25.2,;15.38,-22.89,;16.72,-23.66,;8.71,-20.59,;7.3,-21.22,;6.26,-20.08,;7.03,-18.74,;8.54,-19.06,)|
Show InChI InChI=1/C27H26FN3O3/c1-17-4-10-22(11-5-17)30-26(32)23-14-19-13-20(24-3-2-12-34-24)15-29-25(19)31(27(23)33)16-18-6-8-21(28)9-7-18/h2-3,6-9,12-15,17,22H,4-5,10-11,16H2,1H3,(H,30,32)/t17-,22+
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0.270n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029965
PNG
(CHEMBL3353454)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(cnc2n(CCN2CCOCC2)c1=O)-c1ccco1 |(22.89,-5.18,;21.56,-5.95,;21.56,-7.49,;20.23,-8.26,;18.89,-7.49,;18.88,-5.96,;20.22,-5.18,;17.56,-8.27,;16.23,-7.51,;16.22,-5.97,;14.9,-8.28,;13.56,-7.52,;12.24,-8.3,;10.9,-7.53,;9.57,-8.3,;9.57,-9.85,;10.91,-10.62,;12.24,-9.84,;13.57,-10.61,;13.58,-12.14,;14.91,-12.91,;14.91,-14.45,;13.59,-15.22,;13.59,-16.75,;14.92,-17.53,;16.25,-16.76,;16.26,-15.21,;14.91,-9.83,;16.24,-10.6,;8.24,-7.53,;6.83,-8.16,;5.79,-7.02,;6.56,-5.68,;8.07,-6,)|
Show InChI InChI=1S/C26H32N4O4/c1-18-4-6-21(7-5-18)28-25(31)22-16-19-15-20(23-3-2-12-34-23)17-27-24(19)30(26(22)32)9-8-29-10-13-33-14-11-29/h2-3,12,15-18,21H,4-11,13-14H2,1H3,(H,28,31)
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0.350n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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0.380n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133069
PNG
(3'-Ethylamino-[1,1';2',1'']terphenyl-4'-carbaldehy...)
Show SMILES CCNc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C21H20N2O/c1-2-22-21-18(15-23-24)13-14-19(16-9-5-3-6-10-16)20(21)17-11-7-4-8-12-17/h3-14,22H,2,15H2,1H3
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0.470n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha compared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029989
PNG
(CHEMBL3353437)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCCF)c1=O |(30.62,1.62,;29.29,.84,;29.29,-.7,;27.97,-1.47,;26.63,-.7,;26.62,.83,;27.95,1.62,;25.3,-1.48,;23.96,-.72,;23.95,.83,;22.63,-1.5,;21.29,-.74,;19.97,-1.51,;18.63,-.75,;17.3,-1.52,;17.3,-3.06,;18.63,-3.83,;19.97,-3.05,;21.3,-3.82,;21.31,-5.36,;22.64,-6.13,;22.65,-7.67,;23.98,-8.43,;23.98,-9.97,;22.65,-10.75,;22.64,-3.05,;23.97,-3.81,)|
Show InChI InChI=1S/C21H28FN3O2/c1-15-7-9-17(10-8-15)24-20(26)18-14-16-6-5-12-23-19(16)25(21(18)27)13-4-2-3-11-22/h5-6,12,14-15,17H,2-4,7-11,13H2,1H3,(H,24,26)
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0.560n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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0.570n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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0.600n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029972
PNG
(CHEMBL3353448)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(cnc2n(Cc2ccc(F)cc2)c1=O)-c1ccco1 |(23.36,-18.24,;22.03,-19.01,;22.03,-20.55,;20.71,-21.32,;19.37,-20.55,;19.36,-19.02,;20.69,-18.24,;18.04,-21.33,;16.7,-20.57,;16.69,-19.03,;15.37,-21.34,;14.04,-20.58,;12.71,-21.36,;11.37,-20.59,;10.05,-21.36,;10.04,-22.91,;11.38,-23.68,;12.71,-22.9,;14.05,-23.67,;14.05,-25.21,;15.38,-25.97,;15.38,-27.51,;16.71,-28.28,;18.05,-27.5,;19.38,-28.27,;18.04,-25.96,;16.71,-25.2,;15.38,-22.89,;16.72,-23.66,;8.71,-20.59,;7.3,-21.22,;6.26,-20.08,;7.03,-18.74,;8.54,-19.06,)|
Show InChI InChI=1S/C27H26FN3O3/c1-17-4-10-22(11-5-17)30-26(32)23-14-19-13-20(24-3-2-12-34-24)15-29-25(19)31(27(23)33)16-18-6-8-21(28)9-7-18/h2-3,6-9,12-15,17,22H,4-5,10-11,16H2,1H3,(H,30,32)
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0.670n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029964
PNG
(CHEMBL3353453)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(cnc2n(CCN2CCOCC2)c1=O)-c1ccc(F)cc1 |(17.97,-16.85,;16.63,-17.62,;16.64,-19.16,;15.31,-19.93,;13.97,-19.16,;13.96,-17.63,;15.3,-16.86,;12.64,-19.94,;11.31,-19.18,;11.3,-17.64,;9.98,-19.96,;8.64,-19.2,;7.32,-19.97,;5.98,-19.21,;4.65,-19.98,;4.65,-21.52,;5.98,-22.29,;7.32,-21.51,;8.65,-22.28,;8.66,-23.82,;9.99,-24.58,;9.99,-26.12,;8.67,-26.89,;8.67,-28.43,;10,-29.2,;11.33,-28.43,;11.33,-26.89,;9.99,-21.51,;11.32,-22.27,;3.32,-19.21,;3.31,-17.66,;1.97,-16.9,;.64,-17.67,;-.7,-16.9,;.64,-19.22,;1.98,-19.98,)|
Show InChI InChI=1S/C28H33FN4O3/c1-19-2-8-24(9-3-19)31-27(34)25-17-21-16-22(20-4-6-23(29)7-5-20)18-30-26(21)33(28(25)35)11-10-32-12-14-36-15-13-32/h4-7,16-19,24H,2-3,8-15H2,1H3,(H,31,34)
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0.680n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258652
PNG
(CHEMBL466651 | N-(4-Methylcyclohexyl)-1-(p-fluorob...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O |(3.5,6.21,;2.17,5.44,;2.17,3.9,;.84,3.13,;-.5,3.91,;-.5,5.44,;.83,6.21,;-1.83,3.14,;-3.17,3.9,;-3.17,5.44,;-4.5,3.13,;-5.85,3.91,;-7.19,3.12,;-8.52,3.88,;-9.85,3.11,;-9.85,1.57,;-8.52,.8,;-7.18,1.56,;-5.84,.8,;-5.83,-.74,;-4.49,-1.5,;-4.49,-3.04,;-3.16,-3.8,;-1.83,-3.02,;-.49,-3.79,;-1.84,-1.5,;-3.16,-.74,;-4.49,1.57,;-3.16,.81,)|
Show InChI InChI=1S/C23H24FN3O2/c1-15-4-10-19(11-5-15)26-22(28)20-13-17-3-2-12-25-21(17)27(23(20)29)14-16-6-8-18(24)9-7-16/h2-3,6-9,12-13,15,19H,4-5,10-11,14H2,1H3,(H,26,28)
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0.900n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029974
PNG
(CHEMBL3353446)
Show SMILES C[C@H]1CC[C@H](CC1)NC(=O)c1cc2cc(cnc2n(Cc2ccc(F)cc2)c1=O)-c1cccs1 |r,wD:4.7,1.0,(18.83,-4.26,;17.5,-5.03,;16.16,-4.27,;14.82,-5.04,;14.83,-6.57,;16.18,-7.35,;17.5,-6.57,;13.51,-7.35,;12.17,-6.59,;12.16,-5.05,;10.84,-7.37,;9.5,-6.61,;8.18,-7.38,;6.84,-6.62,;5.51,-7.39,;5.51,-8.93,;6.84,-9.7,;8.18,-8.93,;9.51,-9.69,;9.52,-11.23,;10.85,-12,;10.85,-13.54,;12.18,-14.3,;13.52,-13.53,;14.85,-14.29,;13.51,-11.98,;12.17,-11.22,;10.85,-8.92,;12.18,-9.68,;4.17,-6.62,;2.76,-7.25,;1.73,-6.1,;2.5,-4.76,;4.01,-5.08,)|
Show InChI InChI=1/C27H26FN3O2S/c1-17-4-10-22(11-5-17)30-26(32)23-14-19-13-20(24-3-2-12-34-24)15-29-25(19)31(27(23)33)16-18-6-8-21(28)9-7-18/h2-3,6-9,12-15,17,22H,4-5,10-11,16H2,1H3,(H,30,32)/t17-,22+
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0.960n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029979
PNG
(CHEMBL3353440)
Show SMILES C[C@H]1CC[C@@H](CC1)NC(=O)c1cc2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O |r,wU:4.7,wD:1.0,(16.02,-5.47,;14.69,-6.25,;13.35,-5.48,;12.02,-6.26,;12.03,-7.79,;13.37,-8.56,;14.69,-7.79,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.04,-14.75,;9.37,-15.52,;10.71,-14.74,;12.04,-15.51,;10.7,-13.19,;9.36,-12.43,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1/C23H23BrFN3O2/c1-14-2-8-19(9-3-14)27-22(29)20-11-16-10-17(24)12-26-21(16)28(23(20)30)13-15-4-6-18(25)7-5-15/h4-7,10-12,14,19H,2-3,8-9,13H2,1H3,(H,27,29)/t14-,19-
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1.10n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133071
PNG
(3'-Hydroxy-[1,1';2',1'']terphenyl-4'-carbaldehyde ...)
Show SMILES Oc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H15NO2/c21-19-16(13-20-22)11-12-17(14-7-3-1-4-8-14)18(19)15-9-5-2-6-10-15/h1-12,21H,13H2
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1.10n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha compared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029959
PNG
(CHEMBL3353442)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(Br)cnc2n(CCN2CCOCC2)c1=O |(16.02,-5.47,;14.69,-6.25,;14.69,-7.79,;13.37,-8.56,;12.03,-7.79,;12.02,-6.26,;13.35,-5.48,;10.7,-8.57,;9.36,-7.8,;9.35,-6.26,;8.03,-8.58,;6.69,-7.82,;5.37,-8.6,;4.03,-7.83,;2.7,-8.6,;1.37,-7.83,;2.7,-10.15,;4.04,-10.92,;5.37,-10.14,;6.7,-10.91,;6.71,-12.45,;8.04,-13.21,;8.05,-14.75,;6.72,-15.52,;6.72,-17.06,;8.05,-17.83,;9.39,-17.06,;9.39,-15.52,;8.04,-10.13,;9.38,-10.9,)|
Show InChI InChI=1S/C22H29BrN4O3/c1-15-2-4-18(5-3-15)25-21(28)19-13-16-12-17(23)14-24-20(16)27(22(19)29)7-6-26-8-10-30-11-9-26/h12-15,18H,2-11H2,1H3,(H,25,28)
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029928
PNG
(CHEMBL3353436)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCF)c1=O |(13.03,.29,;11.7,-.5,;11.7,-2.04,;10.37,-2.81,;9.03,-2.04,;9.02,-.51,;10.36,.28,;7.7,-2.82,;6.36,-2.06,;6.36,-.52,;5.04,-2.83,;3.7,-2.07,;2.37,-2.85,;1.04,-2.08,;-.3,-2.85,;-.3,-4.4,;1.04,-5.17,;2.38,-4.39,;3.71,-5.16,;3.71,-6.7,;5.05,-7.46,;5.05,-9,;6.39,-9.77,;6.39,-11.31,;5.04,-4.38,;6.38,-5.15,)|
Show InChI InChI=1S/C20H26FN3O2/c1-14-6-8-16(9-7-14)23-19(25)17-13-15-5-4-11-22-18(15)24(20(17)26)12-3-2-10-21/h4-5,11,13-14,16H,2-3,6-10,12H2,1H3,(H,23,25)
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1.40n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029960
PNG
(CHEMBL3353451)
Show SMILES COc1ccc(cc1)-c1cnc2n(CCN3CCOCC3)c(=O)c(cc2c1)C(=O)NC1CCC(C)CC1 |(-.02,-.56,;-.01,-2.1,;1.33,-2.87,;2.67,-2.1,;4,-2.86,;4.01,-4.41,;2.67,-5.18,;1.34,-4.42,;5.35,-5.18,;5.34,-6.72,;6.68,-7.49,;8.01,-6.71,;9.34,-7.48,;9.35,-9.02,;10.68,-9.79,;10.69,-11.32,;9.36,-12.09,;9.36,-13.63,;10.69,-14.4,;12.02,-13.63,;12.03,-12.09,;10.68,-6.71,;12.01,-7.47,;10.67,-5.16,;9.33,-4.4,;8.01,-5.17,;6.67,-4.41,;12,-4.38,;11.99,-2.84,;13.34,-5.14,;14.66,-4.36,;16,-5.13,;17.33,-4.36,;17.33,-2.82,;18.66,-2.05,;15.99,-2.06,;14.65,-2.83,)|
Show InChI InChI=1S/C29H36N4O4/c1-20-3-7-24(8-4-20)31-28(34)26-18-22-17-23(21-5-9-25(36-2)10-6-21)19-30-27(22)33(29(26)35)12-11-32-13-15-37-16-14-32/h5-6,9-10,17-20,24H,3-4,7-8,11-16H2,1-2H3,(H,31,34)
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029980
PNG
(CHEMBL3353438)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCCCF)c1=O |(16.3,-12.78,;14.97,-13.55,;14.97,-15.09,;13.65,-15.86,;12.31,-15.09,;12.3,-13.56,;13.63,-12.78,;10.98,-15.87,;9.64,-15.11,;9.63,-13.57,;8.31,-15.89,;6.97,-15.13,;5.65,-15.9,;4.31,-15.13,;2.98,-15.91,;2.98,-17.45,;4.32,-18.22,;5.65,-17.44,;6.98,-18.21,;6.99,-19.75,;8.32,-20.52,;8.33,-22.06,;9.66,-22.82,;9.66,-24.36,;11,-25.13,;11,-26.67,;8.32,-17.43,;9.66,-18.2,)|
Show InChI InChI=1S/C22H30FN3O2/c1-16-8-10-18(11-9-16)25-21(27)19-15-17-7-6-13-24-20(17)26(22(19)28)14-5-3-2-4-12-23/h6-7,13,15-16,18H,2-5,8-12,14H2,1H3,(H,25,27)
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50133071
PNG
(3'-Hydroxy-[1,1';2',1'']terphenyl-4'-carbaldehyde ...)
Show SMILES Oc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H15NO2/c21-19-16(13-20-22)11-12-17(14-7-3-1-4-8-14)18(19)15-9-5-2-6-10-15/h1-12,21H,13H2
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1.70n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor betacompared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50258570
PNG
(CHEMBL466223 | N-(4-Methylcyclohexyl)-1-(2-morphol...)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCN2CCOCC2)c1=O |(18.12,-5.63,;16.79,-6.4,;16.78,-7.94,;15.46,-8.71,;14.12,-7.93,;14.11,-6.4,;15.45,-5.63,;12.79,-8.71,;11.45,-7.94,;11.45,-6.4,;10.12,-8.71,;8.77,-7.94,;7.43,-8.72,;6.1,-7.96,;4.77,-8.73,;4.77,-10.28,;6.1,-11.05,;7.44,-10.28,;8.78,-11.05,;8.79,-12.59,;7.46,-13.36,;7.46,-14.9,;6.13,-15.67,;6.13,-17.21,;7.46,-17.98,;8.8,-17.21,;8.8,-15.66,;10.13,-10.27,;11.46,-11.03,)|
Show InChI InChI=1S/C22H30N4O3/c1-16-4-6-18(7-5-16)24-21(27)19-15-17-3-2-8-23-20(17)26(22(19)28)10-9-25-11-13-29-14-12-25/h2-3,8,15-16,18H,4-7,9-14H2,1H3,(H,24,27)
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1.90n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029976
PNG
(CHEMBL3353444)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(cnc2n(Cc2ccc(F)cc2)c1=O)-c1cccs1 |(18.83,-4.26,;17.5,-5.03,;17.5,-6.57,;16.18,-7.35,;14.83,-6.57,;14.82,-5.04,;16.16,-4.27,;13.51,-7.35,;12.17,-6.59,;12.16,-5.05,;10.84,-7.37,;9.5,-6.61,;8.18,-7.38,;6.84,-6.62,;5.51,-7.39,;5.51,-8.93,;6.84,-9.7,;8.18,-8.93,;9.51,-9.69,;9.52,-11.23,;10.85,-12,;10.85,-13.54,;12.18,-14.3,;13.52,-13.53,;14.85,-14.29,;13.51,-11.98,;12.17,-11.22,;10.85,-8.92,;12.18,-9.68,;4.17,-6.62,;2.76,-7.25,;1.73,-6.1,;2.5,-4.76,;4.01,-5.08,)|
Show InChI InChI=1S/C27H26FN3O2S/c1-17-4-10-22(11-5-17)30-26(32)23-14-19-13-20(24-3-2-12-34-24)15-29-25(19)31(27(23)33)16-18-6-8-21(28)9-7-18/h2-3,6-9,12-15,17,22H,4-5,10-11,16H2,1H3,(H,30,32)
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1.90n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133072
PNG
(3'-Amino-[1,1';2',1'']terphenyl-4'-carbaldehyde ox...)
Show SMILES Nc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-19-16(13-21-22)11-12-17(14-7-3-1-4-8-14)18(19)15-9-5-2-6-10-15/h1-12H,13,20H2
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2.20n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha compared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029973
PNG
(CHEMBL3353447)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cc(cnc2n(Cc2ccc(F)cc2)c1=O)-c1ccc(F)cc1 |(18.76,-2.03,;17.43,-2.8,;17.43,-4.34,;16.11,-5.11,;14.76,-4.34,;14.75,-2.81,;16.09,-2.04,;13.43,-5.12,;12.1,-4.36,;12.09,-2.82,;10.77,-5.14,;9.43,-4.38,;8.11,-5.15,;6.77,-4.39,;5.44,-5.16,;5.44,-6.7,;6.77,-7.47,;8.11,-6.69,;9.44,-7.46,;9.45,-9,;10.78,-9.77,;10.78,-11.3,;12.11,-12.07,;13.44,-11.3,;14.78,-12.06,;13.44,-9.75,;12.1,-8.99,;10.78,-6.69,;12.11,-7.45,;4.1,-4.39,;4.1,-2.84,;2.76,-2.07,;1.42,-2.85,;.09,-2.08,;1.43,-4.4,;2.77,-5.16,)|
Show InChI InChI=1S/C29H27F2N3O2/c1-18-2-12-25(13-3-18)33-28(35)26-15-21-14-22(20-6-10-24(31)11-7-20)16-32-27(21)34(29(26)36)17-19-4-8-23(30)9-5-19/h4-11,14-16,18,25H,2-3,12-13,17H2,1H3,(H,33,35)
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2.20n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029967
PNG
(CHEMBL3353424)
Show SMILES CCCCCn1c2ncccc2cc(C(=O)NC2CCC(C)CC2)c1=O |(20.05,-6.85,;18.71,-7.62,;17.38,-6.86,;16.05,-7.63,;14.71,-6.86,;14.71,-5.32,;13.37,-4.55,;12.04,-5.33,;10.7,-4.56,;10.71,-3.02,;12.04,-2.25,;13.37,-3.01,;14.7,-2.24,;16.03,-3,;17.36,-2.22,;17.35,-.68,;18.7,-2.98,;20.03,-2.2,;21.37,-2.97,;22.7,-2.2,;22.69,-.66,;24.03,.12,;21.36,.11,;20.02,-.67,;16.04,-4.55,;17.38,-5.31,)|
Show InChI InChI=1S/C21H29N3O2/c1-3-4-5-13-24-19-16(7-6-12-22-19)14-18(21(24)26)20(25)23-17-10-8-15(2)9-11-17/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,23,25)
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2.80n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50133072
PNG
(3'-Amino-[1,1';2',1'']terphenyl-4'-carbaldehyde ox...)
Show SMILES Nc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H16N2O/c20-19-16(13-21-22)11-12-17(14-7-3-1-4-8-14)18(19)15-9-5-2-6-10-15/h1-12H,13,20H2
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2.80n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor betacompared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029971
PNG
(CHEMBL3353428)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCCO)c1=O |(37.61,-9.32,;36.28,-10.09,;36.28,-11.63,;34.96,-12.4,;33.62,-11.63,;33.61,-10.1,;34.94,-9.32,;32.29,-12.41,;30.95,-11.65,;30.94,-10.11,;29.62,-12.42,;28.28,-11.66,;26.96,-12.44,;25.62,-11.67,;24.29,-12.44,;24.29,-13.99,;25.63,-14.76,;26.96,-13.98,;28.3,-14.75,;28.3,-16.29,;26.97,-17.06,;25.63,-16.29,;24.3,-17.07,;22.96,-16.3,;21.63,-17.07,;29.63,-13.97,;30.97,-14.74,)|
Show InChI InChI=1S/C21H29N3O3/c1-15-7-9-17(10-8-15)23-20(26)18-14-16-6-5-11-22-19(16)24(21(18)27)12-3-2-4-13-25/h5-6,11,14-15,17,25H,2-4,7-10,12-13H2,1H3,(H,23,26)
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3.60n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133068
PNG
(3'-Methylamino-[1,1';2',1'']terphenyl-4'-carbaldeh...)
Show SMILES CNc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C20H18N2O/c1-21-20-17(14-22-23)12-13-18(15-8-4-2-5-9-15)19(20)16-10-6-3-7-11-16/h2-13,21H,14H2,1H3
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3.70n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha compared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029977
PNG
(CHEMBL3353443)
Show SMILES COc1ccc(cc1)-c1cnc2n(Cc3ccc(F)cc3)c(=O)c(cc2c1)C(=O)NC1CCC(C)CC1 |(1.51,-.38,;1.51,-1.92,;2.85,-2.68,;4.18,-1.91,;5.51,-2.68,;5.51,-4.22,;4.19,-4.99,;2.86,-4.23,;6.85,-4.99,;6.85,-6.54,;8.18,-7.31,;9.52,-6.53,;10.85,-7.3,;10.85,-8.84,;12.19,-9.6,;12.19,-11.14,;13.52,-11.91,;14.85,-11.13,;16.19,-11.9,;14.85,-9.59,;13.51,-8.83,;12.19,-6.52,;13.52,-7.29,;12.18,-4.97,;10.84,-4.21,;9.51,-4.99,;8.18,-4.22,;13.51,-4.2,;13.5,-2.66,;14.84,-4.96,;16.17,-4.18,;17.51,-4.95,;18.84,-4.18,;18.84,-2.64,;20.17,-1.87,;17.5,-1.87,;16.16,-2.65,)|
Show InChI InChI=1S/C30H30FN3O3/c1-19-3-11-25(12-4-19)33-29(35)27-16-22-15-23(21-7-13-26(37-2)14-8-21)17-32-28(22)34(30(27)36)18-20-5-9-24(31)10-6-20/h5-10,13-17,19,25H,3-4,11-12,18H2,1-2H3,(H,33,35)
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3.80n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50029966
PNG
(CHEMBL3353423)
Show SMILES CCCCn1c2ncccc2cc(C(=O)NC2CCC(C)CC2)c1=O |(4.05,-8.42,;2.72,-7.65,;2.72,-6.11,;1.38,-5.34,;1.38,-3.8,;.04,-3.04,;-1.31,-3.82,;-2.63,-3.05,;-2.63,-1.5,;-1.3,-.73,;.04,-1.49,;1.37,-.72,;2.7,-1.48,;4.03,-.7,;4.02,.84,;5.37,-1.46,;6.7,-.69,;8.04,-1.46,;9.37,-.69,;9.36,.86,;10.7,1.64,;8.03,1.63,;6.69,.85,;2.71,-3.03,;4.05,-3.8,)|
Show InChI InChI=1S/C20H27N3O2/c1-3-4-12-23-18-15(6-5-11-21-18)13-17(20(23)25)19(24)22-16-9-7-14(2)8-10-16/h5-6,11,13-14,16H,3-4,7-10,12H2,1-2H3,(H,22,24)
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3.90n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50122737
PNG
(3-Cyclohexyl-1-propyl-piperidine; hydrochloride | ...)
Show SMILES CCCN1CCCC(C1)C1CCCCC1
Show InChI InChI=1S/C14H27N/c1-2-10-15-11-6-9-14(12-15)13-7-4-3-5-8-13/h13-14H,2-12H2,1H3
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4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50122735
PNG
(3-(4-Methyl-cyclohexyl)-1-propyl-piperidine; hydro...)
Show SMILES CCCN1CCCC(C1)C1CCC(C)CC1 |(7.31,-8.59,;5.97,-7.82,;4.64,-8.61,;3.3,-7.82,;1.97,-8.62,;.64,-7.85,;.64,-6.31,;1.97,-5.54,;3.3,-6.31,;1.97,-4,;3.3,-3.23,;3.3,-1.69,;1.97,-.92,;1.96,.62,;.64,-1.69,;.64,-3.23,)|
Show InChI InChI=1S/C15H29N/c1-3-10-16-11-4-5-15(12-16)14-8-6-13(2)7-9-14/h13-15H,3-12H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50103568
PNG
(CHEMBL3335794)
Show SMILES COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(c4)C(O)=O)c(cnc3c2)S(=O)(=O)NC2CC2)c(OC)n1
Show InChI InChI=1S/C31H25F2N5O7S/c1-43-29-25(14-35-31(37-29)44-2)16-3-6-24-26(9-16)34-15-27(46(41,42)38-20-4-5-20)28(24)36-21-7-17(30(39)40)8-22(13-21)45-23-11-18(32)10-19(33)12-23/h3,6-15,20,38H,4-5H2,1-2H3,(H,34,36)(H,39,40)
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4.80n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50122736
PNG
(3-(3-Methyl-cyclohexyl)-1-propyl-piperidine; hydro...)
Show SMILES CCCN1CCCC(C1)C1CCCC(C)C1
Show InChI InChI=1S/C15H29N/c1-3-9-16-10-5-8-15(12-16)14-7-4-6-13(2)11-14/h13-15H,3-12H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50133068
PNG
(3'-Methylamino-[1,1';2',1'']terphenyl-4'-carbaldeh...)
Show SMILES CNc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C20H18N2O/c1-21-20-17(14-22-23)12-13-18(15-8-4-2-5-9-15)19(20)16-10-6-3-7-11-16/h2-13,21H,14H2,1H3
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5.20n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor betacompared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50255198
PNG
((E)-3-Chloro-4-(3-fluoro-4-hydroxyphenyl)salicylal...)
Show SMILES Oc1ccc(cc1F)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-5,17-18H,6H2
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7.10n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human estrogen receptor beta by radiometric assay relative to estradiol


J Med Chem 52: 858-67 (2009)


Article DOI: 10.1021/jm801458t
BindingDB Entry DOI: 10.7270/Q23R0SRH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50366768
PNG
(CHEMBL611561)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C26H34N10O7/c1-2-27-25(39)22-20(37)21(38)26(42-22)35-14-32-19-23(30-13-31-24(19)35)29-12-8-6-4-3-5-7-11-28-15-9-10-16(36(40)41)18-17(15)33-43-34-18/h9-10,13-14,20-22,26,28,37-38H,2-8,11-12H2,1H3,(H,27,39)(H,29,30,31)
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7.40n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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8.20n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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9n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Dopamine receptor D4


Bioorg Med Chem Lett 11: 223-6 (2001)


BindingDB Entry DOI: 10.7270/Q2Z89CZK
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50234790
PNG
((E)-2-chloro-3,4'-dihydroxybiphenyl-4-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-6,16-17H,7H2
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12n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from purified full length human ERbeta receptor


J Med Chem 51: 1344-51 (2008)


Article DOI: 10.1021/jm701396g
BindingDB Entry DOI: 10.7270/Q2HQ40SB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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15n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for A2a receptor by displacement of [3H]-CGS- 21680 from human striatum


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50030093
PNG
(CHEMBL3353429)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCCCO)c1=O |(10.21,-20.68,;8.88,-21.45,;8.88,-22.99,;7.56,-23.76,;6.22,-22.99,;6.21,-21.46,;7.54,-20.69,;4.89,-23.77,;3.55,-23.01,;3.54,-21.47,;2.22,-23.79,;.88,-23.03,;-.44,-23.8,;-1.78,-23.04,;-3.12,-23.81,;-3.11,-25.35,;-1.79,-26.12,;-.45,-25.34,;.89,-26.11,;.9,-27.65,;2.23,-28.42,;3.57,-27.64,;4.9,-28.41,;6.23,-27.64,;7.57,-28.41,;8.9,-27.63,;2.23,-25.34,;3.57,-26.1,)|
Show InChI InChI=1S/C22H31N3O3/c1-16-8-10-18(11-9-16)24-21(27)19-15-17-7-6-12-23-20(17)25(22(19)28)13-4-2-3-5-14-26/h6-7,12,15-16,18,26H,2-5,8-11,13-14H2,1H3,(H,24,27)
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18n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50029989
PNG
(CHEMBL3353437)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2cccnc2n(CCCCCF)c1=O |(30.62,1.62,;29.29,.84,;29.29,-.7,;27.97,-1.47,;26.63,-.7,;26.62,.83,;27.95,1.62,;25.3,-1.48,;23.96,-.72,;23.95,.83,;22.63,-1.5,;21.29,-.74,;19.97,-1.51,;18.63,-.75,;17.3,-1.52,;17.3,-3.06,;18.63,-3.83,;19.97,-3.05,;21.3,-3.82,;21.31,-5.36,;22.64,-6.13,;22.65,-7.67,;23.98,-8.43,;23.98,-9.97,;22.65,-10.75,;22.64,-3.05,;23.97,-3.81,)|
Show InChI InChI=1S/C21H28FN3O2/c1-15-7-9-17(10-8-15)24-20(26)18-14-16-6-5-12-23-19(16)25(21(18)27)13-4-2-3-11-22/h5-6,12,14-15,17H,2-4,7-11,13H2,1H3,(H,24,26)
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23n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHE...


J Med Chem 57: 8777-91 (2014)


Article DOI: 10.1021/jm500807e
BindingDB Entry DOI: 10.7270/Q2QC054S
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50366767
PNG
(CHEMBL611273)
Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(NCCCCCCNc3ccc([N+]([O-])=O)c4[n-][o+]nc34)ncnc12
Show InChI InChI=1S/C24H30N10O7/c1-2-25-23(37)20-18(35)19(36)24(40-20)33-12-30-17-21(28-11-29-22(17)33)27-10-6-4-3-5-9-26-13-7-8-14(34(38)39)16-15(13)31-41-32-16/h7-8,11-12,18-20,24,26,35-36H,2-6,9-10H2,1H3,(H,25,37)(H,27,28,29)
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24n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 3023-6 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4K0H
More data for this
Ligand-Target Pair
DRD2


(BOVINE)
BDBM50058225
PNG
(CHEMBL45244 | N-((4-(2-cyanophenyl)piperazin-1-yl)...)
Show SMILES Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N
Show InChI InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
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25n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (high-affinity)


J Med Chem 46: 161-8 (2002)


Article DOI: 10.1021/jm021019a
BindingDB Entry DOI: 10.7270/Q2ZC83K0
More data for this
Ligand-Target Pair
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