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Compile Data Set for Download or QSAR

Found 327 hits with Last Name = 'bernard' and Initial = 's'   
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 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127350
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50101623
PNG
((4-Hydroxy-2,6-dimethyl-phenyl)-[(1,2,3,4-tetrahyd...)
Show SMILES Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(O)=O
Show InChI InChI=1S/C20H22N2O4/c1-11-7-15(23)8-12(2)17(11)18(20(25)26)22-19(24)16-9-13-5-3-4-6-14(13)10-21-16/h3-8,16,18,21,23H,9-10H2,1-2H3,(H,22,24)(H,25,26)
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1.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448473
PNG
(CHEMBL3126399)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C49H90N24O8/c1-28(67-41(77)33(68-29(2)74)13-7-23-62-46(54)55)39(75)69-35(14-8-24-63-47(56)57)43(79)72-37(16-10-26-65-49(60)61)45(81)73-36(15-9-25-64-48(58)59)44(80)71-34(12-4-6-22-51)42(78)70-32(11-3-5-21-50)40(76)66-27-30-17-19-31(20-18-30)38(52)53/h17-20,28,32-37H,3-16,21-27,50-51H2,1-2H3,(H3,52,53)(H,66,76)(H,67,77)(H,68,74)(H,69,75)(H,70,78)(H,71,80)(H,72,79)(H,73,81)(H4,54,55,62)(H4,56,57,63)(H4,58,59,64)(H4,60,61,65)/t28-,32-,33-,34-,35-,36-,37-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127336
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC
Show InChI InChI=1S/C32H39N5O3S/c1-39-29-16-8-12-25(30(29)40-2)21-36-17-9-15-27(36)19-34-32(41)37-22-24-11-7-6-10-23(24)18-28(37)20-33-31(38)35-26-13-4-3-5-14-26/h3-8,10-14,16,27-28H,9,15,17-22H2,1-2H3,(H,34,41)(H2,33,35,38)/t27-,28+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127353
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Oc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C30H35N5O2S/c36-28-14-6-8-22(16-28)20-34-15-7-13-26(34)18-32-30(38)35-21-24-10-5-4-9-23(24)17-27(35)19-31-29(37)33-25-11-2-1-3-12-25/h1-6,8-12,14,16,26-27,36H,7,13,15,17-21H2,(H,32,38)(H2,31,33,37)/t26-,27+/m1/s1
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5.20n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448472
PNG
(CHEMBL3126398)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6]\[#6]=[#6]\[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C46H91N25O8/c1-27(65-37(75)30(66-28(2)72)15-9-23-61-43(51)52)35(73)67-32(16-10-24-62-44(53)54)39(77)70-34(18-12-26-64-46(57)58)41(79)71-33(17-11-25-63-45(55)56)40(78)69-31(14-4-6-20-48)38(76)68-29(13-3-5-19-47)36(74)59-21-7-8-22-60-42(49)50/h7-8,27,29-34H,3-6,9-26,47-48H2,1-2H3,(H,59,74)(H,65,75)(H,66,72)(H,67,73)(H,68,76)(H,69,78)(H,70,77)(H,71,79)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)/b8-7+/t27-,29-,30-,31-,32-,33-,34-/m0/s1
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6n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127337
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Oc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C30H35N5O2S/c36-28-14-12-22(13-15-28)20-34-16-6-11-26(34)18-32-30(38)35-21-24-8-5-4-7-23(24)17-27(35)19-31-29(37)33-25-9-2-1-3-10-25/h1-5,7-10,12-15,26-27,36H,6,11,16-21H2,(H,32,38)(H2,31,33,37)/t26-,27+/m1/s1
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6n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127362
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
Show InChI InChI=1S/C31H37N5O3S/c1-39-28-15-7-11-24(29(28)37)20-35-16-8-14-26(35)18-33-31(40)36-21-23-10-6-5-9-22(23)17-27(36)19-32-30(38)34-25-12-3-2-4-13-25/h2-7,9-13,15,26-27,37H,8,14,16-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448481
PNG
(CHEMBL3126400)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H102N28O11/c1-28(70-37(82)27-79(78-30(3)81)26-12-25-69-51(63)64)40(84)71-33(15-8-21-65-47(55)56)43(87)74-35(17-10-23-67-49(59)60)45(89)75-34(16-9-22-66-48(57)58)44(88)73-31(13-4-6-19-52)41(85)72-32(14-5-7-20-53)42(86)76-36(18-11-24-68-50(61)62)46(90)77-38(29(2)80)39(54)83/h28-29,31-36,38,80H,4-27,52-53H2,1-3H3,(H2,54,83)(H,70,82)(H,71,84)(H,72,85)(H,73,88)(H,74,87)(H,75,89)(H,76,86)(H,77,90)(H,78,81)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t28-,29+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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8n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127354
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-16-8-7-12-25(29)21-35-17-9-15-27(35)19-33-31(39)36-22-24-11-6-5-10-23(24)18-28(36)20-32-30(37)34-26-13-3-2-4-14-26/h2-8,10-14,16,27-28H,9,15,17-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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8.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127360
PNG
(CHEMBL290919 | N-(4-{(R)-2-[({(S)-3-[(3-Phenyl-ure...)
Show SMILES CC(=O)Nc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C32H38N6O2S/c1-23(39)35-28-15-13-24(14-16-28)21-37-17-7-12-29(37)19-34-32(41)38-22-26-9-6-5-8-25(26)18-30(38)20-33-31(40)36-27-10-3-2-4-11-27/h2-6,8-11,13-16,29-30H,7,12,17-22H2,1H3,(H,34,41)(H,35,39)(H2,33,36,40)/t29-,30+/m1/s1
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10n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127366
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Oc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C30H35N5O2S/c36-28-15-7-6-11-24(28)20-34-16-8-14-26(34)18-32-30(38)35-21-23-10-5-4-9-22(23)17-27(35)19-31-29(37)33-25-12-2-1-3-13-25/h1-7,9-13,15,26-27,36H,8,14,16-21H2,(H,32,38)(H2,31,33,37)/t26-,27+/m1/s1
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12n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127368
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1C#N)Nc1ccccc1
Show InChI InChI=1S/C31H34N6OS/c32-18-24-10-5-7-11-25(24)21-36-16-8-15-28(36)19-34-31(39)37-22-26-12-6-4-9-23(26)17-29(37)20-33-30(38)35-27-13-2-1-3-14-27/h1-7,9-14,28-29H,8,15-17,19-22H2,(H,34,39)(H2,33,35,38)/t28-,29+/m1/s1
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15n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127364
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1O
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-14-13-22(16-28(29)37)20-35-15-7-12-26(35)18-33-31(40)36-21-24-9-6-5-8-23(24)17-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,16,26-27,37H,7,12,15,17-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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18n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448480
PNG
(CHEMBL3126392)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H102N28O11/c1-28(70-41(85)31(71-30(3)81)15-8-21-65-47(55)56)40(84)78-79(26-12-25-69-51(63)64)27-37(82)72-32(16-9-22-66-48(57)58)42(86)75-35(17-10-23-67-49(59)60)45(89)74-33(13-4-6-19-52)43(87)73-34(14-5-7-20-53)44(88)76-36(18-11-24-68-50(61)62)46(90)77-38(29(2)80)39(54)83/h28-29,31-36,38,80H,4-27,52-53H2,1-3H3,(H2,54,83)(H,70,85)(H,71,81)(H,72,82)(H,73,87)(H,74,89)(H,75,86)(H,76,88)(H,77,90)(H,78,84)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t28-,29+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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18n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127342
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Oc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1O
Show InChI InChI=1S/C30H35N5O3S/c36-27-13-12-21(15-28(27)37)19-34-14-6-11-25(34)17-32-30(39)35-20-23-8-5-4-7-22(23)16-26(35)18-31-29(38)33-24-9-2-1-3-10-24/h1-5,7-10,12-13,15,25-26,36-37H,6,11,14,16-20H2,(H,32,39)(H2,31,33,38)/t25-,26+/m1/s1
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21n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448479
PNG
(CHEMBL3126397)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H102N28O11/c1-28(70-41(85)31(71-30(3)81)15-8-21-65-47(55)56)40(84)72-33(16-9-22-66-48(57)58)43(87)74-35(18-11-24-68-50(61)62)45(89)75-34(17-10-23-67-49(59)60)44(88)73-32(13-4-6-19-52)42(86)76-36(14-5-7-20-53)46(90)78-79(26-12-25-69-51(63)64)27-37(82)77-38(29(2)80)39(54)83/h28-29,31-36,38,80H,4-27,52-53H2,1-3H3,(H2,54,83)(H,70,85)(H,71,81)(H,72,84)(H,73,88)(H,74,87)(H,75,89)(H,76,86)(H,77,82)(H,78,90)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t28-,29+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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21n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127365
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccoc1)Nc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c34-27(31-24-9-2-1-3-10-24)29-17-26-15-22-7-4-5-8-23(22)19-33(26)28(36)30-16-25-11-6-13-32(25)18-21-12-14-35-20-21/h1-5,7-10,12,14,20,25-26H,6,11,13,15-19H2,(H,30,36)(H2,29,31,34)/t25-,26+/m1/s1
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23n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127341
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1
Show InChI InChI=1S/C28H39N5OS/c1-28(2,3)31-26(34)29-18-25-16-22-12-7-8-13-23(22)20-33(25)27(35)30-17-24-14-9-15-32(24)19-21-10-5-4-6-11-21/h4-8,10-13,24-25H,9,14-20H2,1-3H3,(H,30,35)(H2,29,31,34)/t24-,25+/m1/s1
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23n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127370
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-15-13-23(14-16-29)21-35-17-7-12-27(35)19-33-31(39)36-22-25-9-6-5-8-24(25)18-28(36)20-32-30(37)34-26-10-3-2-4-11-26/h2-6,8-11,13-16,27-28H,7,12,17-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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23n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127363
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccsc1)Nc1ccccc1
Show InChI InChI=1S/C28H33N5OS2/c34-27(31-24-9-2-1-3-10-24)29-17-26-15-22-7-4-5-8-23(22)19-33(26)28(35)30-16-25-11-6-13-32(25)18-21-12-14-36-20-21/h1-5,7-10,12,14,20,25-26H,6,11,13,15-19H2,(H,30,35)(H2,29,31,34)/t25-,26+/m1/s1
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24n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448478
PNG
(CHEMBL3126396)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H101N27O11/c1-27(70-40(83)30(71-29(3)80)15-8-22-65-47(55)56)39(82)72-33(16-9-23-66-48(57)58)43(86)75-35(18-11-25-68-50(61)62)45(88)76-34(17-10-24-67-49(59)60)44(87)74-31(13-4-6-20-52)41(84)73-32(14-5-7-21-53)42(85)77-36(19-12-26-69-51(63)64)46(89)78-37(28(2)79)38(54)81/h27-28,30-37,79H,4-26,52-53H2,1-3H3,(H2,54,81)(H,70,83)(H,71,80)(H,72,82)(H,73,84)(H,74,87)(H,75,86)(H,76,88)(H,77,85)(H,78,89)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t27-,28+,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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25n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127343
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Fc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C30H34FN5OS/c31-25-14-12-22(13-15-25)20-35-16-6-11-27(35)18-33-30(38)36-21-24-8-5-4-7-23(24)17-28(36)19-32-29(37)34-26-9-2-1-3-10-26/h1-5,7-10,12-15,27-28H,6,11,16-21H2,(H,33,38)(H2,32,34,37)/t27-,28+/m1/s1
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26n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127358
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C30H35N5OS/c36-29(33-26-14-5-2-6-15-26)31-20-28-18-24-12-7-8-13-25(24)22-35(28)30(37)32-19-27-16-9-17-34(27)21-23-10-3-1-4-11-23/h1-8,10-15,27-28H,9,16-22H2,(H,32,37)(H2,31,33,36)/t27-,28+/m1/s1
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31n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127346
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccn1)Nc1ccccc1
Show InChI InChI=1S/C29H34N6OS/c36-28(33-24-11-2-1-3-12-24)31-19-27-17-22-9-4-5-10-23(22)20-35(27)29(37)32-18-26-14-8-16-34(26)21-25-13-6-7-15-30-25/h1-7,9-13,15,26-27H,8,14,16-21H2,(H,32,37)(H2,31,33,36)/t26-,27+/m1/s1
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31n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448477
PNG
(CHEMBL3126401)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H103N29O11/c1-29(70-37(83)27-79(77-31(3)82)25-11-23-68-50(61)62)41(86)71-33(15-8-20-65-47(55)56)43(88)73-35(17-10-22-67-49(59)60)45(90)74-34(16-9-21-66-48(57)58)44(89)72-32(13-4-6-18-52)42(87)75-36(14-5-7-19-53)46(91)78-80(26-12-24-69-51(63)64)28-38(84)76-39(30(2)81)40(54)85/h29-30,32-36,39,81H,4-28,52-53H2,1-3H3,(H2,54,85)(H,70,83)(H,71,86)(H,72,89)(H,73,88)(H,74,90)(H,75,87)(H,76,84)(H,77,82)(H,78,91)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t29-,30+,32-,33-,34-,35-,36-,39-/m0/s1
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33n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127359
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc(cc1)C#N)Nc1ccccc1
Show InChI InChI=1S/C31H34N6OS/c32-18-23-12-14-24(15-13-23)21-36-16-6-11-28(36)19-34-31(39)37-22-26-8-5-4-7-25(26)17-29(37)20-33-30(38)35-27-9-2-1-3-10-27/h1-5,7-10,12-15,28-29H,6,11,16-17,19-22H2,(H,34,39)(H2,33,35,38)/t28-,29+/m1/s1
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34n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127357
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-15-7-9-23(17-29)21-35-16-8-14-27(35)19-33-31(39)36-22-25-11-6-5-10-24(25)18-28(36)20-32-30(37)34-26-12-3-2-4-13-26/h2-7,9-13,15,17,27-28H,8,14,16,18-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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34n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127345
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1)Nc1ccccc1
Show InChI InChI=1S/C23H29N5OS/c29-22(27-19-9-2-1-3-10-19)25-15-21-13-17-7-4-5-8-18(17)16-28(21)23(30)26-14-20-11-6-12-24-20/h1-5,7-10,20-21,24H,6,11-16H2,(H,26,30)(H2,25,27,29)/t20-,21+/m1/s1
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38n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50127336
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC
Show InChI InChI=1S/C32H39N5O3S/c1-39-29-16-8-12-25(30(29)40-2)21-36-17-9-15-27(36)19-34-32(41)37-22-24-11-7-6-10-23(24)18-28(37)20-33-31(38)35-26-13-4-3-5-14-26/h3-8,10-14,16,27-28H,9,15,17-22H2,1-2H3,(H,34,41)(H2,33,35,38)/t27-,28+/m1/s1
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40n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for kappa opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127369
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Fc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C30H34FN5OS/c31-28-15-7-6-11-24(28)20-35-16-8-14-26(35)18-33-30(38)36-21-23-10-5-4-9-22(23)17-27(36)19-32-29(37)34-25-12-2-1-3-13-25/h1-7,9-13,15,26-27H,8,14,16-21H2,(H,33,38)(H2,32,34,37)/t26-,27+/m1/s1
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41n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127356
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1cccc(c1)C#N)Nc1ccccc1
Show InChI InChI=1S/C31H34N6OS/c32-18-23-8-6-9-24(16-23)21-36-15-7-14-28(36)19-34-31(39)37-22-26-11-5-4-10-25(26)17-29(37)20-33-30(38)35-27-12-2-1-3-13-27/h1-6,8-13,16,28-29H,7,14-15,17,19-22H2,(H,34,39)(H2,33,35,38)/t28-,29+/m1/s1
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50n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127349
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCO1
Show InChI InChI=1S/C21H32N4O2S/c1-21(2,3)24-19(26)22-12-17-11-15-7-4-5-8-16(15)14-25(17)20(28)23-13-18-9-6-10-27-18/h4-5,7-8,17-18H,6,9-14H2,1-3H3,(H,23,28)(H2,22,24,26)/t17-,18+/m0/s1
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53n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127367
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Fc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C30H34FN5OS/c31-25-11-6-8-22(16-25)20-35-15-7-14-27(35)18-33-30(38)36-21-24-10-5-4-9-23(24)17-28(36)19-32-29(37)34-26-12-2-1-3-13-26/h1-6,8-13,16,27-28H,7,14-15,17-21H2,(H,33,38)(H2,32,34,37)/t27-,28+/m1/s1
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56n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127348
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccc2ccccc2c1)Nc1ccccc1
Show InChI InChI=1S/C34H37N5OS/c40-33(37-30-13-2-1-3-14-30)35-22-32-20-28-11-6-7-12-29(28)24-39(32)34(41)36-21-31-15-8-18-38(31)23-25-16-17-26-9-4-5-10-27(26)19-25/h1-7,9-14,16-17,19,31-32H,8,15,18,20-24H2,(H,36,41)(H2,35,37,40)/t31-,32+/m1/s1
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63n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127344
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
Show InChI InChI=1S/C21H33N5OS/c1-21(2,3)25-19(27)23-13-18-11-15-7-4-5-8-16(15)14-26(18)20(28)24-12-17-9-6-10-22-17/h4-5,7-8,17-18,22H,6,9-14H2,1-3H3,(H,24,28)(H2,23,25,27)/t17-,18+/m1/s1
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86n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127344
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
Show InChI InChI=1S/C21H33N5OS/c1-21(2,3)25-19(27)23-13-18-11-15-7-4-5-8-16(15)14-26(18)20(28)24-12-17-9-6-10-22-17/h4-5,7-8,17-18,22H,6,9-14H2,1-3H3,(H,24,28)(H2,23,25,27)/t17-,18+/m1/s1
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86n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448476
PNG
(CHEMBL3126393)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H102N28O11/c1-28(70-41(85)31(71-30(3)81)15-8-21-65-47(55)56)40(84)73-36(18-11-24-68-50(61)62)46(90)78-79(26-12-25-69-51(63)64)27-37(82)72-32(16-9-22-66-48(57)58)42(86)74-33(13-4-6-19-52)43(87)75-34(14-5-7-20-53)44(88)76-35(17-10-23-67-49(59)60)45(89)77-38(29(2)80)39(54)83/h28-29,31-36,38,80H,4-27,52-53H2,1-3H3,(H2,54,83)(H,70,85)(H,71,81)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t28-,29+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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89n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50127354
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-16-8-7-12-25(29)21-35-17-9-15-27(35)19-33-31(39)36-22-24-11-6-5-10-23(24)18-28(36)20-32-30(37)34-26-13-3-2-4-14-26/h2-8,10-14,16,27-28H,9,15,17-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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109n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for kappa opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127337
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Oc1ccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C30H35N5O2S/c36-28-14-12-22(13-15-28)20-34-16-6-11-26(34)18-32-30(38)35-21-24-8-5-4-7-23(24)17-27(35)19-31-29(37)33-25-9-2-1-3-10-25/h1-5,7-10,12-15,26-27,36H,6,11,16-21H2,(H,32,38)(H2,31,33,37)/t26-,27+/m1/s1
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113n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127336
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC
Show InChI InChI=1S/C32H39N5O3S/c1-39-29-16-8-12-25(30(29)40-2)21-36-17-9-15-27(36)19-34-32(41)37-22-24-11-7-6-10-23(24)18-28(37)20-33-31(38)35-26-13-4-3-5-14-26/h3-8,10-14,16,27-28H,9,15,17-22H2,1-2H3,(H,34,41)(H2,33,35,38)/t27-,28+/m1/s1
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113n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Homo sapiens furin (paired basic amino acid cleaving enzyme) (FURIN), mRNA


(Homo sapiens (Human))
BDBM50448475
PNG
(CHEMBL3126394)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C51H102N28O11/c1-28(70-41(85)31(71-30(3)81)15-8-21-65-47(55)56)40(84)73-34(16-9-22-66-48(57)58)44(88)76-36(18-11-24-68-50(61)62)46(90)78-79(26-12-25-69-51(63)64)27-37(82)72-32(13-4-6-19-52)42(86)74-33(14-5-7-20-53)43(87)75-35(17-10-23-67-49(59)60)45(89)77-38(29(2)80)39(54)83/h28-29,31-36,38,80H,4-27,52-53H2,1-3H3,(H2,54,83)(H,70,85)(H,71,81)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t28-,29+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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123n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins


J Med Chem 57: 29-41 (2014)


Article DOI: 10.1021/jm400633d
BindingDB Entry DOI: 10.7270/Q27M09FJ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127350
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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127n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50127350
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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130n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for kappa opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127339
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1C(C)(C)C
Show InChI InChI=1S/C25H41N5OS/c1-24(2,3)28-22(31)26-16-21-14-18-10-7-8-11-19(18)17-29(21)23(32)27-15-20-12-9-13-30(20)25(4,5)6/h7-8,10-11,20-21H,9,12-17H2,1-6H3,(H,27,32)(H2,26,28,31)/t20-,21+/m1/s1
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137n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127353
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES Oc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C30H35N5O2S/c36-28-14-6-8-22(16-28)20-34-15-7-13-26(34)18-32-30(38)35-21-24-10-5-4-9-23(24)17-27(35)19-31-29(37)33-25-11-2-1-3-12-25/h1-6,8-12,14,16,26-27,36H,7,13,15,17-21H2,(H,32,38)(H2,31,33,37)/t26-,27+/m1/s1
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140n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127344
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
Show InChI InChI=1S/C21H33N5OS/c1-21(2,3)25-19(27)23-13-18-11-15-7-4-5-8-16(15)14-26(18)20(28)24-12-17-9-6-10-22-17/h4-5,7-8,17-18,22H,6,9-14H2,1-3H3,(H,24,28)(H2,23,25,27)/t17-,18+/m1/s1
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159n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127344
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
Show InChI InChI=1S/C21H33N5OS/c1-21(2,3)25-19(27)23-13-18-11-15-7-4-5-8-16(15)14-26(18)20(28)24-12-17-9-6-10-22-17/h4-5,7-8,17-18,22H,6,9-14H2,1-3H3,(H,24,28)(H2,23,25,27)/t17-,18+/m1/s1
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159n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for kappa opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127340
PNG
((S)-3-(3-tert-Butyl-ureidomethyl)-3,4-dihydro-1H-i...)
Show SMILES CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
Show InChI InChI=1S/C22H35N5OS/c1-22(2,3)25-20(28)23-14-19-12-16-8-5-6-9-17(16)15-27(19)21(29)24-13-18-10-7-11-26(18)4/h5-6,8-9,18-19H,7,10-15H2,1-4H3,(H,24,29)(H2,23,25,28)/t18-,19+/m1/s1
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173n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
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