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Compile Data Set for Download or QSAR

Found 524 hits with Last Name = 'huo' 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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317420
PNG
(1-Dehydro-10-gingerdione | CHEMBL1094100)
Show SMILES CCCCCCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 |w:15.15|
Show InChI InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3
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3.59E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317425
PNG
(10-Gingerol | CHEMBL549472)
Show SMILES CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1
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KEGG
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3.74E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317423
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-tetradec-4-en-3...)
Show SMILES CCCCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1 |w:10.10|
Show InChI InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3
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5.84E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317422
PNG
(1-Dehydro-6-gingerdione | CHEMBL1096043)
Show SMILES CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 |w:11.11|
Show InChI InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3
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6.53E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317421
PNG
(1-Dehydro-8-gingerdione | CHEMBL1096044)
Show SMILES CCCCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 |w:13.13|
Show InChI InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3
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6.54E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317419
PNG
(6-Dihydroparadol | CHEMBL1094101)
Show SMILES CCCCCCCC(O)CCc1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H28O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,15,18-19H,3-9,11H2,1-2H3
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9.53E+3n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317426
PNG
(8-Gingerol | CHEMBL1095671)
Show SMILES CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
Show InChI InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1
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KEGG
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1.17E+4n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50317424
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-dodec-4-en-3-on...)
Show SMILES CCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1 |w:8.8|
Show InChI InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3
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1.31E+4n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50240419
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-dec-4-en-3-one ...)
Show SMILES CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1 |w:5.4|
Show InChI InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
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1.80E+4n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50275147
PNG
(6-Gingerol | BDBM50317427 | CHEMBL446043 | GINGERO...)
Show SMILES CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
Show InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Department of Chemistry and Applied Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 18: 3345-51 (2010)


Article DOI: 10.1016/j.bmc.2010.02.062
BindingDB Entry DOI: 10.7270/Q2RN381W
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316524
PNG
(CHEMBL1095158 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES Cc1cn[nH]c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3N4O2/c1-14-13-31-34-23(14)25(35)32-22-12-27(2,3)36-26-20(22)11-19(15-4-6-16(28)7-5-15)24(33-26)18-9-8-17(29)10-21(18)30/h4-11,13,22H,12H2,1-3H3,(H,31,34)(H,32,35)/t22-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316529
PNG
(CHEMBL1095151 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES Cc1n[nH]c(C)c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H25Cl3N4O2/c1-14-24(15(2)35-34-14)26(36)32-23-13-28(3,4)37-27-21(23)12-20(16-5-7-17(29)8-6-16)25(33-27)19-10-9-18(30)11-22(19)31/h5-12,23H,13H2,1-4H3,(H,32,36)(H,34,35)/t23-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316527
PNG
(CHEMBL1097841 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H21Cl3N4O2/c1-26(2)11-22(32-24(34)15-12-30-31-13-15)20-10-19(14-3-5-16(27)6-4-14)23(33-25(20)35-26)18-8-7-17(28)9-21(18)29/h3-10,12-13,22H,11H2,1-2H3,(H,30,31)(H,32,34)/t22-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320187
PNG
((2R)-N-(7'-(2-CHLOROPHENYL)-6'-(4-CHLOROPHENYL)-3'...)
Show SMILES C[C@@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H28Cl2N2O3/c1-17(33)26(34)31-24-16-28(13-5-2-6-14-28)35-27-22(24)15-21(18-9-11-19(29)12-10-18)25(32-27)20-7-3-4-8-23(20)30/h3-4,7-12,15,17,24,33H,2,5-6,13-14,16H2,1H3,(H,31,34)/t17-,24?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320184
PNG
(CHEMBL1086494 | rac-N-(7'-(2-chlorophenyl)-6'-(4-c...)
Show SMILES OCC(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H26Cl2N2O3/c28-18-10-8-17(9-11-18)20-14-21-23(30-24(33)16-32)15-27(12-4-1-5-13-27)34-26(21)31-25(20)19-6-2-3-7-22(19)29/h2-3,6-11,14,23,32H,1,4-5,12-13,15-16H2,(H,30,33)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316528
PNG
(CHEMBL1095150 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES Cc1[nH]ncc1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3N4O2/c1-14-21(13-31-34-14)25(35)32-23-12-27(2,3)36-26-20(23)11-19(15-4-6-16(28)7-5-15)24(33-26)18-9-8-17(29)10-22(18)30/h4-11,13,23H,12H2,1-3H3,(H,31,34)(H,32,35)/t23-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316517
PNG
(CHEMBL1169572 | N-[6-(4-Chlorophenyl)-7-(2,4-dichl...)
Show SMILES Cc1cc(Cl)ccc1-c1nc2OC(C)(C)CC(NC(=O)C(O)C(F)(F)F)c2cc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H23Cl2F3N2O3/c1-13-10-16(28)8-9-17(13)21-18(14-4-6-15(27)7-5-14)11-19-20(12-25(2,3)36-24(19)33-21)32-23(35)22(34)26(29,30)31/h4-11,20,22,34H,12H2,1-3H3,(H,32,35)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cannabinoid CB1 receptor


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320186
PNG
((2S)-N-(7'-(2-CHLOROPHENYL)-6'-(4-CHLOROPHENYL)-3'...)
Show SMILES C[C@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H28Cl2N2O3/c1-17(33)26(34)31-24-16-28(13-5-2-6-14-28)35-27-22(24)15-21(18-9-11-19(29)12-10-18)25(32-27)20-7-3-4-8-23(20)30/h3-4,7-12,15,17,24,33H,2,5-6,13-14,16H2,1H3,(H,31,34)/t17-,24?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316525
PNG
(CHEMBL1095476 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES Cc1n[nH]c(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(cc23)-c2ccc(Cl)cc2)c1C |r|
Show InChI InChI=1S/C28H25Cl3N4O2/c1-14-15(2)34-35-24(14)26(36)32-23-13-28(3,4)37-27-21(23)12-20(16-5-7-17(29)8-6-16)25(33-27)19-10-9-18(30)11-22(19)31/h5-12,23H,13H2,1-4H3,(H,32,36)(H,34,35)/t23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316520
PNG
(CHEMBL1095159 | N-[6-(4-Chlorophenyl)-7-(2,4-dichl...)
Show SMILES CC1(C)CC(NC(=O)C(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H21Cl3F2N2O3/c1-24(2)11-20(31-23(34)25(29,30)12-33)18-10-17(13-3-5-14(26)6-4-13)21(32-22(18)35-24)16-8-7-15(27)9-19(16)28/h3-10,20,33H,11-12H2,1-2H3,(H,31,34)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50186937
PNG
(1-(4-((5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)m...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(COc2ccc(CN3CC(C3)C(O)=O)cc2)no1
Show InChI InChI=1S/C24H27N3O4/c1-16(2)11-17-3-7-19(8-4-17)23-25-22(26-31-23)15-30-21-9-5-18(6-10-21)12-27-13-20(14-27)24(28)29/h3-10,16,20H,11-15H2,1-2H3,(H,28,29)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]S1P binding to S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3679-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.084
BindingDB Entry DOI: 10.7270/Q2J67GJ8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316531
PNG
(CHEMBL1095553 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H23Cl3N4O2/c1-30(2)15-25(34-28(38)27-20-5-3-4-6-24(20)36-37-27)22-14-21(16-7-9-17(31)10-8-16)26(35-29(22)39-30)19-12-11-18(32)13-23(19)33/h3-14,25H,15H2,1-2H3,(H,34,38)(H,36,37)/t25-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316532
PNG
(CHEMBL1095554 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H23Cl3N4O2/c1-30(2)14-26(35-28(38)17-5-10-25-18(11-17)15-34-37-25)23-13-22(16-3-6-19(31)7-4-16)27(36-29(23)39-30)21-9-8-20(32)12-24(21)33/h3-13,15,26H,14H2,1-2H3,(H,34,37)(H,35,38)/t26-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185141
PNG
((+/-)-2-(cis-5-(4-(5-(4-((R)-3,3-difluorocyclopent...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)12-11-19(14-25)15-1-7-18(8-2-15)24-29-23(30-33-24)17-5-3-16(4-6-17)21-10-9-20(28-21)13-22(31)32/h1-8,19-21,28H,9-14H2,(H,31,32)/t19-,20+,21-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50316513
PNG
(CHEMBL1096182 | N-((4R)-6-(4-chlorophenyl)-7-(2,4-...)
Show SMILES Cc1cc([nH]n1)C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)/t23-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat cannabinoid CB1 receptor


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316519
PNG
(CHEMBL1097456 | N-[6-(4-CHLOROPHENYL)-7-(2,4-DICHL...)
Show SMILES CC1(C)CC(NC(=O)CC(O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H22Cl3F3N2O3/c1-25(2)12-20(33-22(36)11-21(35)26(30,31)32)18-10-17(13-3-5-14(27)6-4-13)23(34-24(18)37-25)16-8-7-15(28)9-19(16)29/h3-10,20-21,35H,11-12H2,1-2H3,(H,33,36)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316518
PNG
(CHEMBL1097455 | N-[6-(4-Chlorophenyl)-7-(2,4-dichl...)
Show SMILES CC(O)(C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C26H22Cl3F3N2O3/c1-24(2)12-20(33-23(35)25(3,36)26(30,31)32)18-11-17(13-4-6-14(27)7-5-13)21(34-22(18)37-24)16-9-8-15(28)10-19(16)29/h4-11,20,36H,12H2,1-3H3,(H,33,35)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320185
PNG
(CHEMBL1085566 | N-(7'-(2-CHLOROPHENYL)-6'-(4-CHLOR...)
Show SMILES CC(C)(O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H30Cl2N2O3/c1-28(2,35)27(34)32-24-17-29(14-6-3-7-15-29)36-26-22(24)16-21(18-10-12-19(30)13-11-18)25(33-26)20-8-4-5-9-23(20)31/h4-5,8-13,16,24,35H,3,6-7,14-15,17H2,1-2H3,(H,32,34)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185143
PNG
((+/-)-2-(cis-5-(4-(5-(4-cyclohexylphenyl)-1,2,4-ox...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C26H29N3O3/c30-24(31)16-22-14-15-23(27-22)19-8-10-20(11-9-19)25-28-26(32-29-25)21-12-6-18(7-13-21)17-4-2-1-3-5-17/h6-13,17,22-23,27H,1-5,14-16H2,(H,30,31)/t22-,23+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185145
PNG
((+/-)-2-(cis-5-(4-(5-(4-((S)-3,3-difluorocyclopent...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)12-11-19(14-25)15-1-7-18(8-2-15)24-29-23(30-33-24)17-5-3-16(4-6-17)21-10-9-20(28-21)13-22(31)32/h1-8,19-21,28H,9-14H2,(H,31,32)/t19-,20-,21+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185524
PNG
(2-(trans-5-(4-(5-(4-((R)-3,3-difluorocyclopentyl)p...)
Show SMILES OC(=O)C[C@@H]1CN[C@H](C1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)10-9-20(13-25)16-1-7-19(8-2-16)24-29-23(30-33-24)18-5-3-17(4-6-18)21-11-15(14-28-21)12-22(31)32/h1-8,15,20-21,28H,9-14H2,(H,31,32)/t15-,20-,21-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185529
PNG
(2-(trans-5-(4-(5-(4-cyclopentylphenyl)-1,2,4-oxadi...)
Show SMILES OC(=O)C[C@@H]1CN[C@H](C1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)C1CCCC1
Show InChI InChI=1S/C25H27N3O3/c29-23(30)14-16-13-22(26-15-16)19-7-9-20(10-8-19)24-27-25(31-28-24)21-11-5-18(6-12-21)17-3-1-2-4-17/h5-12,16-17,22,26H,1-4,13-15H2,(H,29,30)/t16-,22-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316513
PNG
(CHEMBL1096182 | N-((4R)-6-(4-chlorophenyl)-7-(2,4-...)
Show SMILES Cc1cc([nH]n1)C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)/t23-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316536
PNG
(CHEMBL1095211 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C27H21Cl3F6N2O3/c1-24(2)11-20(37-21(39)12-25(40,26(31,32)33)27(34,35)36)18-10-17(13-3-5-14(28)6-4-13)22(38-23(18)41-24)16-8-7-15(29)9-19(16)30/h3-10,20,40H,11-12H2,1-2H3,(H,37,39)/t20-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185524
PNG
(2-(trans-5-(4-(5-(4-((R)-3,3-difluorocyclopentyl)p...)
Show SMILES OC(=O)C[C@@H]1CN[C@H](C1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)10-9-20(13-25)16-1-7-19(8-2-16)24-29-23(30-33-24)18-5-3-17(4-6-18)21-11-15(14-28-21)12-22(31)32/h1-8,15,20-21,28H,9-14H2,(H,31,32)/t15-,20-,21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316534
PNG
(CHEMBL1095990 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H21Cl3N2O2/c1-13(30)28-21-12-24(2,3)31-23-19(21)11-18(14-4-6-15(25)7-5-14)22(29-23)17-9-8-16(26)10-20(17)27/h4-11,21H,12H2,1-3H3,(H,28,30)/t21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185141
PNG
((+/-)-2-(cis-5-(4-(5-(4-((R)-3,3-difluorocyclopent...)
Show SMILES OC(=O)C[C@@H]1CC[C@@H](N1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)[C@@H]1CCC(F)(F)C1
Show InChI InChI=1S/C25H25F2N3O3/c26-25(27)12-11-19(14-25)15-1-7-18(8-2-15)24-29-23(30-33-24)17-5-3-16(4-6-17)21-10-9-20(28-21)13-22(31)32/h1-8,19-21,28H,9-14H2,(H,31,32)/t19-,20+,21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from S1P1 expressed in CHO cells


Bioorg Med Chem Lett 16: 2905-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.038
BindingDB Entry DOI: 10.7270/Q2GQ6XCK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158335
PNG
(1-(4-((4-phenyl-5-(trifluoromethyl)thiophen-2-yl)m...)
Show SMILES OC(=O)C1CN(Cc2ccc(OCc3cc(c(s3)C(F)(F)F)-c3ccccc3)cc2)C1
Show InChI InChI=1S/C23H20F3NO3S/c24-23(25,26)21-20(16-4-2-1-3-5-16)10-19(31-21)14-30-18-8-6-15(7-9-18)11-27-12-17(13-27)22(28)29/h1-10,17H,11-14H2,(H,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]S1P binding to S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3679-83 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.084
BindingDB Entry DOI: 10.7270/Q2J67GJ8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316533
PNG
(CHEMBL1097795 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2cccc3[nH]ncc23)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H23Cl3N4O2/c1-30(2)14-26(35-28(38)19-4-3-5-25-23(19)15-34-37-25)22-13-21(16-6-8-17(31)9-7-16)27(36-29(22)39-30)20-11-10-18(32)12-24(20)33/h3-13,15,26H,14H2,1-2H3,(H,34,37)(H,35,38)/t26-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316522
PNG
(2-Amino-N-[(4R)-6-(4-chlorophenyl)-7-(2,4-dichloro...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2ccccc2N)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C29H24Cl3N3O2/c1-29(2)15-25(34-27(36)20-5-3-4-6-24(20)33)22-14-21(16-7-9-17(30)10-8-16)26(35-28(22)37-29)19-12-11-18(31)13-23(19)32/h3-14,25H,15,33H2,1-2H3,(H,34,36)/t25-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320183
PNG
(CHEMBL1086493 | rac-N-(7'-(2-chlorophenyl)-6'-(4-c...)
Show SMILES CC(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H26Cl2N2O2/c1-17(32)30-24-16-27(13-5-2-6-14-27)33-26-22(24)15-21(18-9-11-19(28)12-10-18)25(31-26)20-7-3-4-8-23(20)29/h3-4,7-12,15,24H,2,5-6,13-14,16H2,1H3,(H,30,32)
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316526
PNG
(CHEMBL1097840 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2[nH]nc3CCCc23)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C29H25Cl3N4O2/c1-29(2)14-24(33-27(37)26-19-4-3-5-23(19)35-36-26)21-13-20(15-6-8-16(30)9-7-15)25(34-28(21)38-29)18-11-10-17(31)12-22(18)32/h6-13,24H,3-5,14H2,1-2H3,(H,33,37)(H,35,36)/t24-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50185526
PNG
(2-(trans-5-(4-(5-(4-cyclohexylphenyl)-1,2,4-oxadia...)
Show SMILES OC(=O)C[C@@H]1CN[C@H](C1)c1ccc(cc1)-c1noc(n1)-c1ccc(cc1)C1CCCCC1
Show InChI InChI=1S/C26H29N3O3/c30-24(31)15-17-14-23(27-16-17)20-8-10-21(11-9-20)25-28-26(32-29-25)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,17-18,23,27H,1-5,14-16H2,(H,30,31)/t17-,23-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3564-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.090
BindingDB Entry DOI: 10.7270/Q2WS8SWT
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320174
PNG
(CHEMBL1083014 | N-(6-(4-CHLOROPHENYL)-7-(2,4-DICHL...)
Show SMILES CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H21Cl3N2O3/c1-24(2)11-20(28-21(31)12-30)18-10-17(13-3-5-14(25)6-4-13)22(29-23(18)32-24)16-8-7-15(26)9-19(16)27/h3-10,20,30H,11-12H2,1-2H3,(H,28,31)
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316515
PNG
(CHEMBL1094847 | N-[6-(4-Chlorophenyl)-7-(2,4-dichl...)
Show SMILES CC(C)(O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H25Cl3N2O3/c1-25(2)13-21(30-24(32)26(3,4)33)19-12-18(14-5-7-15(27)8-6-14)22(31-23(19)34-25)17-10-9-16(28)11-20(17)29/h5-12,21,33H,13H2,1-4H3,(H,30,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
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