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Compile Data Set for Download or QSAR

Found 311 hits with Last Name = 'aiello' 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
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131925
PNG
(1H-Indole-2-carboxylic acid {4-[4-(2,4-dichloro-ph...)
Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N4O/c24-18-7-8-22(19(25)16-18)29-13-11-28(12-14-29)10-4-3-9-26-23(30)21-15-17-5-1-2-6-20(17)27-21/h1-2,5-8,15-16,27H,3-4,9-14H2,(H,26,30)
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131930
PNG
(5-Chloro-1H-indole-2-carboxylic acid {4-[4-(2,4-di...)
Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)c(Cl)c1
Show InChI InChI=1S/C23H25Cl3N4O/c24-17-3-5-20-16(13-17)14-21(28-20)23(31)27-7-1-2-8-29-9-11-30(12-10-29)22-6-4-18(25)15-19(22)26/h3-6,13-15,28H,1-2,7-12H2,(H,27,31)
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0.380n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131923
PNG
(Benzofuran-2-carboxylic acid {4-[4-(2,4-dichloro-p...)
Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c(Cl)c1
Show InChI InChI=1S/C23H25Cl2N3O2/c24-18-7-8-20(19(25)16-18)28-13-11-27(12-14-28)10-4-3-9-26-23(29)22-15-17-5-1-2-6-21(17)30-22/h1-2,5-8,15-16H,3-4,9-14H2,(H,26,29)
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0.410n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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0.490n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131921
PNG
(CHEMBL340641 | Isoquinoline-3-carboxylic acid {4-[...)
Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c(Cl)c1
Show InChI InChI=1S/C24H26Cl2N4O/c25-20-7-8-23(21(26)16-20)30-13-11-29(12-14-30)10-4-3-9-27-24(31)22-15-18-5-1-2-6-19(18)17-28-22/h1-2,5-8,15-17H,3-4,9-14H2,(H,27,31)
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0.660n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131920
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc34)C2=O)CC1
Show InChI InChI=1S/C26H32N4O2/c1-32-25-11-5-4-10-23(25)28-16-14-27(15-17-28)12-6-7-13-29-18-19-30-22-9-3-2-8-21(22)20-24(30)26(29)31/h2-5,8-11,20H,6-7,12-19H2,1H3
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0.870n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50119380
PNG
(CHEMBL25236 | CHEMBL540612 | N-(4-(4-(2-methoxyphe...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
Show InChI InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
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0.920n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50119377
PNG
(Benzofuran-2-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H29N3O3/c1-29-22-11-5-3-9-20(22)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-4-10-21(19)30-23/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
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1.60n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor expressed in human HEK293 cells


J Med Chem 54: 8278-88 (2011)


Article DOI: 10.1021/jm200529h
BindingDB Entry DOI: 10.7270/Q23J3DC3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50119377
PNG
(Benzofuran-2-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H29N3O3/c1-29-22-11-5-3-9-20(22)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-4-10-21(19)30-23/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
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2.14n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131922
PNG
(1H-Indole-2-carboxylic acid {4-[4-(2-methoxy-pheny...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C24H30N4O2/c1-30-23-11-5-4-10-22(23)28-16-14-27(15-17-28)13-7-6-12-25-24(29)21-18-19-8-2-3-9-20(19)26-21/h2-5,8-11,18,26H,6-7,12-17H2,1H3,(H,25,29)
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2.90n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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3.12n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131924
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2Cc3ccccc3CN2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,22,27H,6-7,12-19H2,1H3,(H,26,30)/t22-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131934
PNG
(CHEMBL126439 | CHEMBL127317 | Quinoline-2-carboxyl...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-18-16-28(17-19-29)15-7-6-14-26-25(30)22-13-12-20-8-2-3-9-21(20)27-22/h2-5,8-13H,6-7,14-19H2,1H3,(H,26,30)
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4.80n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50131920
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc34)C2=O)CC1
Show InChI InChI=1S/C26H32N4O2/c1-32-25-11-5-4-10-23(25)28-16-14-27(15-17-28)12-6-7-13-29-18-19-30-22-9-3-2-8-21(22)20-24(30)26(29)31/h2-5,8-11,20H,6-7,12-19H2,1H3
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4.90n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50131926
PNG
(CHEMBL127400 | CHEMBL129022 | Isoquinoline-3-carbo...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cn2)CC1
Show InChI InChI=1S/C25H30N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,18-19H,6-7,12-17H2,1H3,(H,26,30)
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5.80n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50055267
PNG
(CHEMBL3323682)
Show SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC=C)c1
Show InChI InChI=1S/C26H43NO3/c1-5-7-8-13-16-26(3,4)22-19-23(28)21-24(20-22)30-18-14-11-9-10-12-15-25(29)27-17-6-2/h6,19-21,28H,2,5,7-18H2,1,3-4H3,(H,27,29)
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7.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50055267
PNG
(CHEMBL3323682)
Show SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC=C)c1
Show InChI InChI=1S/C26H43NO3/c1-5-7-8-13-16-26(3,4)22-19-23(28)21-24(20-22)30-18-14-11-9-10-12-15-25(29)27-17-6-2/h6,19-21,28H,2,5,7-18H2,1,3-4H3,(H,27,29)
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7.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131936
PNG
(Benzofuran-2-carboxylic acid {4-[4-(3,4-dichloro-p...)
Show SMILES Clc1ccc(cc1Cl)N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C23H25Cl2N3O2/c24-19-8-7-18(16-20(19)25)28-13-11-27(12-14-28)10-4-3-9-26-23(29)22-15-17-5-1-2-6-21(17)30-22/h1-2,5-8,15-16H,3-4,9-14H2,(H,26,29)
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7.80n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102265
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-4-oxo-4H-p...)
Show SMILES Fc1cccc2c1n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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9n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102271
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(4-oxo-4H-5,9,9b-tri...)
Show SMILES Brc1ccc(NC(=S)NCCn2c3cccnc3n3cccc3c2=O)nc1
Show InChI InChI=1S/C18H15BrN6OS/c19-12-5-6-15(22-11-12)23-18(27)21-8-10-25-13-3-1-7-20-16(13)24-9-2-4-14(24)17(25)26/h1-7,9,11H,8,10H2,(H2,21,22,23,27)
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9n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131928
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2Cc3ccccc3CN2)CC1
Show InChI InChI=1S/C25H34N4O2/c1-31-24-11-5-4-10-23(24)29-16-14-28(15-17-29)13-7-6-12-26-25(30)22-18-20-8-2-3-9-21(20)19-27-22/h2-5,8-11,22,27H,6-7,12-19H2,1H3,(H,26,30)/t22-/m0/s1
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9.20n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50358949
PNG
(CHEMBL1923763)
Show SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)OC(CO)CO)c1
Show InChI InChI=1S/C29H50O6/c1-4-5-6-14-17-29(2,3)24-19-25(32)21-26(20-24)34-18-15-12-10-8-7-9-11-13-16-28(33)35-27(22-30)23-31/h19-21,27,30-32H,4-18,22-23H2,1-3H3
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells


J Med Chem 54: 8278-88 (2011)


Article DOI: 10.1021/jm200529h
BindingDB Entry DOI: 10.7270/Q23J3DC3
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131932
PNG
(CHEMBL127344 | Quinoxaline-2-carboxylic acid {4-[4...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3n2)CC1
Show InChI InChI=1S/C24H29N5O2/c1-31-23-11-5-4-10-22(23)29-16-14-28(15-17-29)13-7-6-12-25-24(30)21-18-26-19-8-2-3-9-20(19)27-21/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,30)
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11n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50131922
PNG
(1H-Indole-2-carboxylic acid {4-[4-(2-methoxy-pheny...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C24H30N4O2/c1-30-23-11-5-4-10-22(23)28-16-14-27(15-17-28)13-7-6-12-25-24(29)21-18-19-8-2-3-9-20(19)26-21/h2-5,8-11,18,26H,6-7,12-17H2,1H3,(H,25,29)
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11.8n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat hippocampus 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50055463
PNG
(CHEMBL3323672)
Show SMILES CCCCCc1cc(O)cc(OCCCCCCCC(=O)N[C@H](C)CO)c1
Show InChI InChI=1S/C22H37NO4/c1-3-4-8-11-19-14-20(25)16-21(15-19)27-13-10-7-5-6-9-12-22(26)23-18(2)17-24/h14-16,18,24-25H,3-13,17H2,1-2H3,(H,23,26)/t18-/m1/s1
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13n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102265
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-4-oxo-4H-p...)
Show SMILES Fc1cccc2c1n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-17-13(21)3-1-4-14(17)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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15n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102268
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(5-oxo-pyrazolo[1,5-...)
Show SMILES Brc1ccc(NC(=S)NCCn2c3ccccc3c3ccnn3c2=O)nc1
Show InChI InChI=1S/C18H15BrN6OS/c19-12-5-6-16(21-11-12)23-17(27)20-9-10-24-14-4-2-1-3-13(14)15-7-8-22-25(15)18(24)26/h1-8,11H,9-10H2,(H2,20,21,23,27)
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15n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50055453
PNG
(CHEMBL3323681)
Show SMILES CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCC=C)c1
Show InChI InChI=1S/C25H41NO3/c1-3-5-12-15-22-19-23(27)21-24(20-22)29-18-14-11-9-7-6-8-10-13-16-25(28)26-17-4-2/h4,19-21,27H,2-3,5-18H2,1H3,(H,26,28)
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50055461
PNG
(CHEMBL3323674)
Show SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)N[C@H](C)CO)c1
Show InChI InChI=1S/C26H45NO4/c1-5-6-7-12-15-26(3,4)22-17-23(29)19-24(18-22)31-16-13-10-8-9-11-14-25(30)27-21(2)20-28/h17-19,21,28-29H,5-16,20H2,1-4H3,(H,27,30)/t21-/m1/s1
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102276
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7-chloro-4-oxo-4H-p...)
Show SMILES Clc1ccc2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrClN5OS/c20-12-3-6-17(23-11-12)24-19(28)22-7-9-26-16-10-13(21)4-5-14(16)25-8-1-2-15(25)18(26)27/h1-6,8,10-11H,7,9H2,(H2,22,23,24,28)
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20n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM50171296
PNG
(2-[((11Z,14Z)-Icosa-5,8,11,14-tetraenyl)oxy]-propa...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO
Show InChI InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells


J Med Chem 54: 8278-88 (2011)


Article DOI: 10.1021/jm200529h
BindingDB Entry DOI: 10.7270/Q23J3DC3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102276
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7-chloro-4-oxo-4H-p...)
Show SMILES Clc1ccc2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrClN5OS/c20-12-3-6-17(23-11-12)24-19(28)22-7-9-26-16-10-13(21)4-5-14(16)25-8-1-2-15(25)18(26)27/h1-6,8,10-11H,7,9H2,(H2,22,23,24,28)
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20n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in human HEK293 cells


J Med Chem 54: 8278-88 (2011)


Article DOI: 10.1021/jm200529h
BindingDB Entry DOI: 10.7270/Q23J3DC3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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21n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50055460
PNG
(CHEMBL3323675)
Show SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)N[C@H](C)CO)c1
Show InChI InChI=1S/C29H51NO4/c1-5-6-7-15-18-29(3,4)25-20-26(32)22-27(21-25)34-19-16-13-11-9-8-10-12-14-17-28(33)30-24(2)23-31/h20-22,24,31-32H,5-19,23H2,1-4H3,(H,30,33)/t24-/m1/s1
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21n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102268
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(5-oxo-pyrazolo[1,5-...)
Show SMILES Brc1ccc(NC(=S)NCCn2c3ccccc3c3ccnn3c2=O)nc1
Show InChI InChI=1S/C18H15BrN6OS/c19-12-5-6-16(21-11-12)23-17(27)20-9-10-24-14-4-2-1-3-13(14)15-7-8-22-25(15)18(24)26/h1-8,11H,9-10H2,(H2,20,21,23,27)
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21n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102277
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7,9-difluoro-4-oxo-...)
Show SMILES Fc1cc(F)c2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29)
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22n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50055451
PNG
(CHEMBL3323684)
Show SMILES CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1
Show InChI InChI=1S/C25H40F3NO3/c1-4-5-6-11-14-24(2,3)20-16-21(30)18-22(17-20)32-15-12-9-7-8-10-13-23(31)29-19-25(26,27)28/h16-18,30H,4-15,19H2,1-3H3,(H,29,31)
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28n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes


Bioorg Med Chem 22: 4770-83 (2014)


Article DOI: 10.1016/j.bmc.2014.07.006
BindingDB Entry DOI: 10.7270/Q2TH8PCG
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50131935
PNG
(CHEMBL126590 | Pyrrolo[1,2-a]quinoxaline-4-carboxy...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2nc3ccccc3n3cccc23)CC1
Show InChI InChI=1S/C27H31N5O2/c1-34-25-13-5-4-11-23(25)31-19-17-30(18-20-31)15-7-6-14-28-27(33)26-24-12-8-16-32(24)22-10-3-2-9-21(22)29-26/h2-5,8-13,16H,6-7,14-15,17-20H2,1H3,(H,28,33)
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28n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102273
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-pyrrolo[1,...)
Show SMILES Fc1cccc2c1nc(OCCNC(=S)Nc1ccc(Br)cn1)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-27-18-15-5-2-9-26(15)14-4-1-3-13(21)17(14)25-18/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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29n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102266
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7-fluoro-4-oxo-4H-p...)
Show SMILES Fc1ccc2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-3-6-17(23-11-12)24-19(28)22-7-9-26-16-10-13(21)4-5-14(16)25-8-1-2-15(25)18(26)27/h1-6,8,10-11H,7,9H2,(H2,22,23,24,28)
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29n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102277
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(7,9-difluoro-4-oxo-...)
Show SMILES Fc1cc(F)c2c(c1)n(CCNC(=S)Nc1ccc(Br)cn1)c(=O)c1cccn21
Show InChI InChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29)
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30n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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30n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50131920
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc34)C2=O)CC1
Show InChI InChI=1S/C26H32N4O2/c1-32-25-11-5-4-10-23(25)28-16-14-27(15-17-28)12-6-7-13-29-18-19-30-22-9-3-2-8-21(22)20-24(30)26(29)31/h2-5,8-11,20H,6-7,12-19H2,1H3
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33n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50119377
PNG
(Benzofuran-2-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
Show InChI InChI=1S/C24H29N3O3/c1-29-22-11-5-3-9-20(22)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-4-10-21(19)30-23/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
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36n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding


J Med Chem 46: 3822-39 (2003)


Article DOI: 10.1021/jm0211220
BindingDB Entry DOI: 10.7270/Q2H132RF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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40n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50102270
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(9-fluoro-4-oxo-4H-p...)
Show SMILES Fc1cccc2n(CCNC(=S)Nc3ccc(Br)cn3)c(=O)c3cccn3c12
Show InChI InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-14-4-1-3-13(21)17(14)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
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40n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 wild-type RT


J Med Chem 44: 305-15 (2001)


Article DOI: 10.1021/jm0010365
BindingDB Entry DOI: 10.7270/Q2HX1DD9
More data for this
Ligand-Target Pair
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