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Compile Data Set for Download or QSAR

Found 998 hits with Last Name = 'abe' and Initial = 'h'   
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
CCKBR


(GUINEA PIG)
BDBM50084033
PNG
(1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-pheny...)
Show SMILES Fc1ccccc1C1=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N2CCc3cccc1c23
Show InChI InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
CCKBR


(GUINEA PIG)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
CCKBR


(RAT)
BDBM50084033
PNG
(1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-pheny...)
Show SMILES Fc1ccccc1C1=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N2CCc3cccc1c23
Show InChI InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.440n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
CCKBR


(GUINEA PIG)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.670n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290098
PNG
((R)-3-Cyclohexylmethyl-1,8,8-trimethyl-3-aza-bicyc...)
Show SMILES CC1(C)C2CC[C@@]1(C)CN(CC1CCCCC1)C2
Show InChI InChI=1S/C17H31N/c1-16(2)15-9-10-17(16,3)13-18(12-15)11-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3/t15?,17-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290099
PNG
((S)-3-(4-Cyclohexyl-butyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2
Show InChI InChI=1S/C20H37N/c1-19(2)18-12-13-20(19,3)16-21(15-18)14-8-7-11-17-9-5-4-6-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50127610
PNG
((1S,2S)-2-(2-aminoethyl)-1-(1H-imidazol-4-yl)cyclo...)
Show SMILES NCC[C@@H]1C[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c9-2-1-6-3-7(6)8-4-10-5-11-8/h4-7H,1-3,9H2,(H,10,11)/t6-,7+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Binding affinity to histamine H3 receptor


Bioorg Med Chem 18: 1076-82 (2010)


Article DOI: 10.1016/j.bmc.2009.12.046
BindingDB Entry DOI: 10.7270/Q21V5F35
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (human))
BDBM20079
PNG
(5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...)
Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
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1.30 -52.8n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma


(HUMAN)
BDBM50290100
PNG
((S)-3-Cyclohexylmethyl-1,8,8-trimethyl-3-aza-bicyc...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CC1CCCCC1)C2
Show InChI InChI=1S/C17H31N/c1-16(2)15-9-10-17(16,3)13-18(12-15)11-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3/t15?,17-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290095
PNG
((R)-3-(2-Cyclohexyl-ethyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@@]1(C)CN(CCC1CCCCC1)C2
Show InChI InChI=1S/C18H33N/c1-17(2)16-9-11-18(17,3)14-19(13-16)12-10-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3/t16?,18-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50180913
PNG
(11-methyl-11-aza-tricyclo[12.4.0.0.3,8]octadeca-1(...)
Show SMILES CN1CCc2ccccc2Cc2ccc(O)cc2CC1
Show InChI InChI=1S/C18H21NO/c1-19-10-8-14-4-2-3-5-15(14)12-16-6-7-18(20)13-17(16)9-11-19/h2-7,13,20H,8-12H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290096
PNG
((S)-3-(2-Cyclopentyl-ethyl)-1,8,8-trimethyl-3-aza-...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCC1)C2
Show InChI InChI=1S/C17H31N/c1-16(2)15-8-10-17(16,3)13-18(12-15)11-9-14-6-4-5-7-14/h14-15H,4-13H2,1-3H3/t15?,17-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290094
PNG
((S)-3-(2-Cyclohexyl-ethyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCCC1)C2
Show InChI InChI=1S/C18H33N/c1-17(2)16-9-11-18(17,3)14-19(13-16)12-10-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3/t16?,18-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
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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2.20n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290101
PNG
((S)-3-(3-Cyclohexyl-propyl)-1,8,8-trimethyl-3-aza-...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCCC1CCCCC1)C2
Show InChI InChI=1S/C19H35N/c1-18(2)17-11-12-19(18,3)15-20(14-17)13-7-10-16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3/t17?,19-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290093
PNG
((S)-3-(2-Cyclooctyl-ethyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCCC1)C2
Show InChI InChI=1S/C20H37N/c1-19(2)18-11-13-20(19,3)16-21(15-18)14-12-17-9-7-5-4-6-8-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290092
PNG
((S)-3-(2-Cycloheptyl-ethyl)-1,8,8-trimethyl-3-aza-...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCC1)C2
Show InChI InChI=1S/C19H35N/c1-18(2)17-10-12-19(18,3)15-20(14-17)13-11-16-8-6-4-5-7-9-16/h16-17H,4-15H2,1-3H3/t17?,19-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290097
PNG
((S)-3-Cyclohexyl-1,8,8-trimethyl-3-aza-bicyclo[3.2...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(C2)C1CCCCC1
Show InChI InChI=1S/C16H29N/c1-15(2)13-9-10-16(15,3)12-17(11-13)14-7-5-4-6-8-14/h13-14H,4-12H2,1-3H3/t13?,16-/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50219137
PNG
(7-methyl-6,7,8,9,10,15-hexahydro-5H-dibenzo[d,g]az...)
Show SMILES CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
Show InChI InChI=1S/C19H23NO/c1-20-11-4-7-15-5-2-3-6-16(15)13-17-8-9-19(21)14-18(17)10-12-20/h2-3,5-6,8-9,14,21H,4,7,10-13H2,1H3
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3.20n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D1 receptor


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50290091
PNG
((S)-3-(2-Adamantan-2-yl-ethyl)-1,8,8-trimethyl-3-a...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1C3CC4CC(C3)CC1C4)C2
Show InChI InChI=1S/C22H37N/c1-21(2)19-4-6-22(21,3)14-23(13-19)7-5-20-17-9-15-8-16(11-17)12-18(20)10-15/h15-20H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,22-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50219142
PNG
(3-methoxy-7-methyl-6,7,8,9,10,15-hexahydro-5H-dibe...)
Show SMILES COc1ccc2Cc3ccccc3CCCN(C)CCc2c1
Show InChI InChI=1S/C20H25NO/c1-21-12-5-8-16-6-3-4-7-17(16)14-18-9-10-20(22-2)15-19(18)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
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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6n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50334369
PNG
(3-(4-(Dimethylamino)phenyl)-1-(4-iodophenyl)-2-pro...)
Show SMILES CN(C)c1ccc(cc1)C#CC(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H14INO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-4,6-11H,1-2H3
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6n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting


Bioorg Med Chem Lett 21: 117-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.058
BindingDB Entry DOI: 10.7270/Q2N87B2Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 1 (CB1R)


(Mus musculus (Mouse))
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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7n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse CB1 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213617
PNG
((Z)-methyl 2-(2-isopropylphenylimino)-5,5-dimethyl...)
Show SMILES CSC(=S)N1CC(C)(C)CS\C1=N/c1ccccc1C(C)C
Show InChI InChI=1S/C17H24N2S3/c1-12(2)13-8-6-7-9-14(13)18-15-19(16(20)21-5)10-17(3,4)11-22-15/h6-9,12H,10-11H2,1-5H3/b18-15-
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9n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Cannabinoid receptor


(MOUSE)
BDBM50213617
PNG
((Z)-methyl 2-(2-isopropylphenylimino)-5,5-dimethyl...)
Show SMILES CSC(=S)N1CC(C)(C)CS\C1=N/c1ccccc1C(C)C
Show InChI InChI=1S/C17H24N2S3/c1-12(2)13-8-6-7-9-14(13)18-15-19(16(20)21-5)10-17(3,4)11-22-15/h6-9,12H,10-11H2,1-5H3/b18-15-
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9n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from mouse CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50219137
PNG
(7-methyl-6,7,8,9,10,15-hexahydro-5H-dibenzo[d,g]az...)
Show SMILES CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
Show InChI InChI=1S/C19H23NO/c1-20-11-4-7-15-5-2-3-6-16(15)13-17-8-9-19(21)14-18(17)10-12-20/h2-3,5-6,8-9,14,21H,4,7,10-13H2,1H3
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9.80n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50219138
PNG
(7-methyl-6,7,8,9,10,15-hexahydro-5H-dibenzo[d,g]az...)
Show SMILES CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
Show InChI InChI=1S/C19H23NO/c1-20-11-4-7-17-14-19(21)9-8-18(17)13-16-6-3-2-5-15(16)10-12-20/h2-3,5-6,8-9,14,21H,4,7,10-13H2,1H3
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13.9n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D1 receptor


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50334371
PNG
(3-(4-Methoxyphenyl)-1-(4-iodophenyl)-2-propyn-1-on...)
Show SMILES COc1ccc(cc1)C#CC(=O)c1ccc(I)cc1
Show InChI InChI=1S/C16H11IO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-3,5-10H,1H3
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14n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting


Bioorg Med Chem Lett 21: 117-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.058
BindingDB Entry DOI: 10.7270/Q2N87B2Z
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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14n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50390102
PNG
(CHEMBL2069433)
Show SMILES CN(C)c1ccc(\C=C2/Nc3ccc(I)cc3C2=O)cc1
Show InChI InChI=1S/C17H15IN2O/c1-20(2)13-6-3-11(4-7-13)9-16-17(21)14-10-12(18)5-8-15(14)19-16/h3-10,19H,1-2H3/b16-9-
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17n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay


Bioorg Med Chem Lett 22: 5700-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.086
BindingDB Entry DOI: 10.7270/Q2TQ62K1
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50219138
PNG
(7-methyl-6,7,8,9,10,15-hexahydro-5H-dibenzo[d,g]az...)
Show SMILES CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
Show InChI InChI=1S/C19H23NO/c1-20-11-4-7-17-14-19(21)9-8-18(17)13-16-6-3-2-5-15(16)10-12-20/h2-3,5-6,8-9,14,21H,4,7,10-13H2,1H3
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17n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213619
PNG
((Z)-methyl 2-(2-methoxyphenylimino)-5,5-dimethyl-1...)
Show SMILES COc1ccccc1\N=C1/SCC(C)(C)CN1C(=S)SC
Show InChI InChI=1S/C15H20N2OS3/c1-15(2)9-17(14(19)20-4)13(21-10-15)16-11-7-5-6-8-12(11)18-3/h5-8H,9-10H2,1-4H3/b16-13-
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18n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50219142
PNG
(3-methoxy-7-methyl-6,7,8,9,10,15-hexahydro-5H-dibe...)
Show SMILES COc1ccc2Cc3ccccc3CCCN(C)CCc2c1
Show InChI InChI=1S/C20H25NO/c1-21-12-5-8-16-6-3-4-7-17(16)14-18-9-10-20(22-2)15-19(18)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3
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18.5n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D1 receptor


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50334370
PNG
(3-(4-(Dimethylamino)phenyl)-1-(4-fruorophenyl)-2-p...)
Show SMILES CN(C)c1ccc(cc1)C#CC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H14FNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-4,6-11H,1-2H3
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20n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting


Bioorg Med Chem Lett 21: 117-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.058
BindingDB Entry DOI: 10.7270/Q2N87B2Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213634
PNG
((Z)-methyl 2-(4-isopropylphenylimino)-5,5-dimethyl...)
Show SMILES CSC(=S)N1CC(C)(C)CS\C1=N/c1ccc(cc1)C(C)C
Show InChI InChI=1S/C17H24N2S3/c1-12(2)13-6-8-14(9-7-13)18-15-19(16(20)21-5)10-17(3,4)11-22-15/h6-9,12H,10-11H2,1-5H3/b18-15-
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22n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50219148
PNG
(3-methoxy-8-methyl-5,6,7,8,9,10,11,16-octahydrodib...)
Show SMILES COc1ccc2Cc3ccccc3CCCN(C)CCCc2c1
Show InChI InChI=1S/C21H27NO/c1-22-13-5-9-17-7-3-4-8-18(17)15-20-11-12-21(23-2)16-19(20)10-6-14-22/h3-4,7-8,11-12,16H,5-6,9-10,13-15H2,1-2H3
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23.5n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D1 receptor


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50219140
PNG
(12-methoxy-7-methyl-6,7,8,9,10,15-hexahydro-5H-dib...)
Show SMILES COc1ccc2Cc3ccccc3CCN(C)CCCc2c1
Show InChI InChI=1S/C20H25NO/c1-21-12-5-8-18-15-20(22-2)10-9-19(18)14-17-7-4-3-6-16(17)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3
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25n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Dopamine D1 and D2 receptor


(Homo sapiens (Human))
BDBM50219140
PNG
(12-methoxy-7-methyl-6,7,8,9,10,15-hexahydro-5H-dib...)
Show SMILES COc1ccc2Cc3ccccc3CCN(C)CCCc2c1
Show InChI InChI=1S/C20H25NO/c1-21-12-5-8-18-15-20(22-2)10-9-19(18)14-17-7-4-3-6-16(17)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3
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29.4n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D1 receptor


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213637
PNG
((Z)-methyl 2-(3-isopropylphenylimino)-5,5-dimethyl...)
Show SMILES CSC(=S)N1CC(C)(C)CS\C1=N/c1cccc(c1)C(C)C
Show InChI InChI=1S/C17H24N2S3/c1-12(2)13-7-6-8-14(9-13)18-15-19(16(20)21-5)10-17(3,4)11-22-15/h6-9,12H,10-11H2,1-5H3/b18-15-
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33n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213618
PNG
((Z)-ethyl 2-(2-isopropylphenylimino)-5,5-dimethyl-...)
Show SMILES CCSC(=S)N1CC(C)(C)CS\C1=N/c1ccccc1C(C)C
Show InChI InChI=1S/C18H26N2S3/c1-6-22-17(21)20-11-18(4,5)12-23-16(20)19-15-10-8-7-9-14(15)13(2)3/h7-10,13H,6,11-12H2,1-5H3/b19-16-
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35n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50310163
PNG
((1R,2S)-2-[2-(4-Chlorobenzylamino)ethyl]-1-(5(4)-m...)
Show SMILES Cc1nc[nH]c1[C@@H]1C[C@H]1CCNCc1ccc(Cl)cc1
Show InChI InChI=1S/C16H20ClN3/c1-11-16(20-10-19-11)15-8-13(15)6-7-18-9-12-2-4-14(17)5-3-12/h2-5,10,13,15,18H,6-9H2,1H3,(H,19,20)/t13-,15-/m1/s1
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38.7n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylahistamine from human histamine H3 receptor


Bioorg Med Chem 18: 1076-82 (2010)


Article DOI: 10.1016/j.bmc.2009.12.046
BindingDB Entry DOI: 10.7270/Q21V5F35
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50122787
PNG
(2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyr...)
Show SMILES CN(C)c1ccc(cc1)-c1cn2cc(I)ccc2n1
Show InChI InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3
PDB
MMDB

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46n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]DMIC from Amyloid beta (1 to 42) after 3 hrs by gamma counting


Bioorg Med Chem Lett 21: 117-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.058
BindingDB Entry DOI: 10.7270/Q2N87B2Z
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213628
PNG
((Z)-S-ethyl 2-(2-isopropylphenylimino)-5,5-dimethy...)
Show SMILES CCSC(=O)N1CC(C)(C)CS\C1=N/c1ccccc1C(C)C
Show InChI InChI=1S/C18H26N2OS2/c1-6-22-17(21)20-11-18(4,5)12-23-16(20)19-15-10-8-7-9-14(15)13(2)3/h7-10,13H,6,11-12H2,1-5H3/b19-16-
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48n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50219148
PNG
(3-methoxy-8-methyl-5,6,7,8,9,10,11,16-octahydrodib...)
Show SMILES COc1ccc2Cc3ccccc3CCCN(C)CCCc2c1
Show InChI InChI=1S/C21H27NO/c1-22-13-5-9-17-7-3-4-8-18(17)15-20-11-12-21(23-2)16-19(20)10-6-14-22/h3-4,7-8,11-12,16H,5-6,9-10,13-15H2,1-2H3
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53n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50184429
PNG
(16-methoxy-11-methyl-11-aza-tricyclo[12.4.0.03,8]o...)
Show SMILES COc1ccc2Cc3ccccc3CCN(C)CCc2c1
Show InChI InChI=1S/C19H23NO/c1-20-11-9-15-5-3-4-6-16(15)13-17-7-8-19(21-2)14-18(17)10-12-20/h3-8,14H,9-13H2,1-2H3
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54n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50213648
PNG
((Z)-methyl 2-(2-ethylphenylimino)-5,5-dimethyl-1,3...)
Show SMILES CCc1ccccc1\N=C1/SCC(C)(C)CN1C(=S)SC
Show InChI InChI=1S/C16H22N2S3/c1-5-12-8-6-7-9-13(12)17-14-18(15(19)20-4)10-16(2,3)11-21-14/h6-9H,5,10-11H2,1-4H3/b17-14-
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54n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM50219140
PNG
(12-methoxy-7-methyl-6,7,8,9,10,15-hexahydro-5H-dib...)
Show SMILES COc1ccc2Cc3ccccc3CCN(C)CCCc2c1
Show InChI InChI=1S/C20H25NO/c1-21-12-5-8-18-15-20(22-2)10-9-19(18)14-17-7-4-3-6-16(17)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3
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55n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
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