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Compile Data Set for Download or QSAR

Found 179 hits Enz. Inhib. hit(s) with all data for entry = 50008317   
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
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50518036
PNG
(CHEMBL4467777 | US11484525, Compound BD-122LS-PZM2...)
Show SMILES C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C |r|
Show InChI InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Diprenorphine from mu opioid receptor (unknown origin) expressed in sf9 insect cell membranes after 1 hr by liquid scintillation...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50518026
PNG
(CHEMBL4449152)
Show SMILES CC(Cc1ccsc1)NC(=O)NCC(Cc1ccccc1)N(C)C
Show InChI InChI=1S/C19H27N3OS/c1-15(11-17-9-10-24-14-17)21-19(23)20-13-18(22(2)3)12-16-7-5-4-6-8-16/h4-10,14-15,18H,11-13H2,1-3H3,(H2,20,21,23)
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 42n/an/an/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Diprenorphine from mu opioid receptor (unknown origin) expressed in sf9 insect cell membranes after 1 hr by liquid scintillation...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50518058
PNG
(CHEMBL4463417)
Show SMILES CN(C)[C@H](CNC(=O)Nc1cccnc1Cl)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H21ClN4O/c1-22(2)14(11-13-7-4-3-5-8-13)12-20-17(23)21-15-9-6-10-19-16(15)18/h3-10,14H,11-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
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 2.50E+3n/an/an/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Diprenorphine from mu opioid receptor (unknown origin) expressed in sf9 insect cell membranes after 1 hr by liquid scintillation...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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n/an/a 1.00E+3n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Antagonist activity at ETB receptor (unknown origin) assessed as effect on G protein-mediated smooth muscle contraction

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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n/an/a 1.59E+3n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor (unknown origin) assessed as increase in G protein-mediated vasoconstriction

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50518021
PNG
(CHEMBL610279)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2cc(NC(N)=N)ccc12)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1
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n/an/an/an/a 1.10n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at full-length Renilla luciferase 8 fused with c-terminal human kappa opioid receptor expressed in HEK293T cells assessed as inhibit...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50518022
PNG
(CHEMBL4458783)
Show SMILES Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
Show InChI InChI=1S/C21H17F3N4OS/c1-14-7-8-15(11-17(14)21(22,23)24)13-30-20-27-26-19(18-6-2-3-9-25-18)28(20)12-16-5-4-10-29-16/h2-11H,12-13H2,1H3
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n/an/an/an/a 31n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 1 hrs by TopCou...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50518023
PNG
(CHEMBL4513533 | US10751335, Example 14)
Show SMILES Fc1cc(Cl)ccc1CN1CCC(CC1)n1c2cc(Cl)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C19H17Cl3FN3O/c20-12-2-1-11(16(23)7-12)10-25-5-3-13(4-6-25)26-18-9-15(22)14(21)8-17(18)24-19(26)27/h1-2,7-9,13H,3-6,10H2,(H,24,27)
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in human U2OS cells co-transfected with beta-arrestin-2 assessed as increase in beta-arrestin-...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50389129
PNG
(CHEMBL2064661)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc2ccc3cccc4ccc1c2c34 |r|
Show InChI InChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-4-2-7-25(39)16-20)43-28(44-36(31)45)15-13-21-8-9-24-11-10-22-5-3-6-23-12-14-26(21)30(24)29(22)23/h2-12,14,16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1
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n/an/an/an/a 13n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A3 receptor (unknown origin) expressed in serum starved CHO cells assessed as increase in cell survival after 24 hrs by...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM17657
PNG
((2S)-2-aminopentanedioic acid | (S)-Glu | D-Glutam...)
Show SMILES N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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n/an/an/an/a 1.60E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at mGlu5 receptor (unknown origin) expressed in CHO cells assessed as increase in Gq-mediated PI hydrolysis after 45 mins by yttrium...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM442801
PNG
(WAY-308264)
Show SMILES Cc1cc(C)cc(c1)N1C(=O)CC(Sc2nnc[nH]2)C1=O
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n/an/an/an/a 1.10n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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n/an/an/an/a 4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Inverse agonist activity at dopamine D2 receptor (unknown origin) assessed as increase in beta-arrestin-2 recruitment

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50389151
PNG
(CHEMBL2064634)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cc2cccc3ccc4cccc1c4c23 |r|
Show InChI InChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-5-2-9-25(39)15-20)43-28(44-36(31)45)14-13-23-16-24-8-3-6-21-11-12-22-7-4-10-26(23)30(22)29(21)24/h2-12,15-16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1
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n/an/an/an/a 316n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-mediated cAMP accumulation preincuba...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM60917
PNG
(9-chloranyl-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro...)
Show SMILES Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12
Show InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
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n/an/an/an/a 32n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cannabinoid receptor 2


(MOUSE)		BDBM50303526
PNG
((1-Pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclop...)
Show SMILES CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc12
Show InChI InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3
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n/an/an/an/a 95n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Inverse agonist activity at C-terminally prolink-tagged mouse CB2 receptor expressed in CHOK1 cells harboring beta-galactosidase enzyme fused beta-ar...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))		BDBM50518024
PNG
(CHEMBL4438370)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C64H98N14O14/c1-40(2)35-49(74-57(83)48(23-11-14-32-67)73-62(88)53-25-16-34-78(53)63(89)44(68)19-9-12-30-65)59(85)76-51(38-79)60(86)71-46-20-7-4-8-21-47(58(84)75-50(64(90)91)36-41-26-28-43(29-27-41)92-39-42-17-5-3-6-18-42)72-61(87)52-24-15-33-77(52)54(80)37-69-55(81)45(70-56(46)82)22-10-13-31-66/h3-7,17-18,26-29,40,44-53,79H,8-16,19-25,30-39,65-68H2,1-2H3,(H,69,81)(H,70,82)(H,71,86)(H,72,87)(H,73,88)(H,74,83)(H,75,84)(H,76,85)(H,90,91)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at GFP10 tagged human APJ receptor expressed in HEK293 cells harboring Rluc2-beta-arrestin1 assessed as increase in beta-arrestin1 r...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM50387454
PNG
(CHEMBL2047474)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)cc([N+]([O-])=O)c2[nH]1
Show InChI InChI=1S/C14H15ClN4O3/c1-17-2-4-18(5-3-17)14(20)11-7-9-6-10(15)8-12(19(21)22)13(9)16-11/h6-8,16H,2-5H2,1H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at histamine H4 receptor (unknown origin) expressed in human U2OS cells increase in beta-arrestin2 recruitment after 2 hrs by lumine...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)		BDBM50518025
PNG
(CHEMBL4467282)
Show SMILES CN1CCCCC1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc12 |THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
Show InChI InChI=1S/C26H34N2O/c1-27-9-5-4-6-21(27)16-28-17-23(22-7-2-3-8-24(22)28)25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-3,7-8,17-21H,4-6,9-16H2,1H3
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n/an/an/an/a 15n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Inverse agonist activity at mouse CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 5 mins ...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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n/an/an/an/a 14.5n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at GPR109A (unknown origin) assessed as effect on beta-arrestin2 conformational changes

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50518026
PNG
(CHEMBL4449152)
Show SMILES CC(Cc1ccsc1)NC(=O)NCC(Cc1ccccc1)N(C)C
Show InChI InChI=1S/C19H27N3OS/c1-15(11-17-9-10-24-14-17)21-19(23)20-13-18(22(2)3)12-16-7-5-4-6-8-16/h4-10,14-15,18H,11-13H2,1-3H3,(H2,20,21,23)
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n/an/an/an/a 180n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at Gi/o coupled human mu opioid receptor expressed in HEK293T cells co-expressing luciferase based cAMP biosensor and GRK2 assessed ...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50518027
PNG
(CHEMBL4550815 | US11498896, Compound 1)
Show SMILES CC1(CCN(CCOc2ccccc2)C1)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClNO2/c1-19(23-18-9-7-16(20)8-10-18)11-12-21(15-19)13-14-22-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
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n/an/an/an/a 120n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D2long receptor (unknown origin) assessed as increased in cAMP accumulation

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50518028
PNG
(CHEMBL4472022)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3/t14-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50004917
PNG
(3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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n/an/an/an/a 2n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50004918
PNG
((+/-)-APD3-Allyl-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O
Show InChI InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM442801
PNG
(WAY-308264)
Show SMILES Cc1cc(C)cc(c1)N1C(=O)CC(Sc2nnc[nH]2)C1=O
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ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM86277
PNG
(MCL-210)
Show SMILES Cc1cccc(c1)C1CN(CC=C)CCc2c(Cl)c(O)c(O)cc12
Show InChI InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3
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n/an/an/an/a 0.120n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50518028
PNG
(CHEMBL4472022)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO2/c1-19-8-7-12-13(9-15(20)17(21)16(12)18)14(10-19)11-5-3-2-4-6-11/h2-6,9,14,20-21H,7-8,10H2,1H3/t14-/m1/s1
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n/an/an/an/a 0.300n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50004917
PNG
(3-Allyl-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-be...)
Show SMILES Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c1ccccc1
Show InChI InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
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n/an/an/an/a 0.730n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50274531
PNG
(6-Chloro-3-methyl-1-m-tolyl-2,3,4,5-tetrahydro-1H-...)
Show SMILES CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
Show InChI InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
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n/an/an/an/a 0.200n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM60917
PNG
(9-chloranyl-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro...)
Show SMILES Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12
Show InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
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n/an/an/an/a 2.80n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as reversal of Ro 20-1724 mediated decrease in cAMP accumulation aft...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50164848
PNG
(CHEMBL3798179)
Show SMILES CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(C1)c23 |r|
Show InChI InChI=1S/C24H27N5O2/c1-28(18-13-17-8-6-10-20-22(17)29(15-18)24(31)27-20)12-5-4-11-25-23(30)21-14-16-7-2-3-9-19(16)26-21/h2-3,6-10,14,18,26H,4-5,11-13,15H2,1H3,(H,25,30)(H,27,31)/t18-/m1/s1
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n/an/an/an/a 154n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D2 receptor (unknown origin) assessed as increase in beta-arrestin-2 recruitment

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50518029
PNG
(CHEMBL4442260)
Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4[nH]ccc34)cc2N1
Show InChI InChI=1S/C25H30N4O2/c30-25-9-7-19-6-8-20(18-23(19)27-25)31-17-2-1-12-28-13-15-29(16-14-28)24-5-3-4-22-21(24)10-11-26-22/h3-6,8,10-11,18,26H,1-2,7,9,12-17H2,(H,27,30)
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n/an/an/an/a 0.710n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D2 receptor (unknown origin) assessed as increase in beta-arrestin-2 recruitment after 20 mins measured for 1 sec by BRE...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50518030
PNG
(CHEMBL4467404)
Show SMILES Cc1cc2c(cccc2n1C)N1CCN(CCCCOc2ccc3CCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H34N4O2/c1-20-18-23-25(29(20)2)6-5-7-26(23)31-15-13-30(14-16-31)12-3-4-17-33-22-10-8-21-9-11-27(32)28-24(21)19-22/h5-8,10,18-19H,3-4,9,11-17H2,1-2H3,(H,28,32)
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n/an/an/an/a 2.90n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2long receptor (unknown origin) expressed in HEK293T cells co-expressing TEV fused-beta-Arrestin2 and GRK2 assess...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50518031
PNG
(CHEMBL4445841)
Show SMILES Cn1ccc2c(cccc12)N1CCN(CCCCOc2ccc3CCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C26H32N4O2/c1-28-13-11-22-24(28)5-4-6-25(22)30-16-14-29(15-17-30)12-2-3-18-32-21-9-7-20-8-10-26(31)27-23(20)19-21/h4-7,9,11,13,19H,2-3,8,10,12,14-18H2,1H3,(H,27,31)
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n/an/an/an/a 6.30n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human dopamine D2long receptor (unknown origin) expressed in HEK293T cells co-expressing TEV fused-beta-Arrestin2 and GRK2 assess...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50518030
PNG
(CHEMBL4467404)
Show SMILES Cc1cc2c(cccc2n1C)N1CCN(CCCCOc2ccc3CCC(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H34N4O2/c1-20-18-23-25(29(20)2)6-5-7-26(23)31-15-13-30(14-16-31)12-3-4-17-33-22-10-8-21-9-11-27(32)28-24(21)19-22/h5-8,10,18-19H,3-4,9,11-17H2,1-2H3,(H,28,32)
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n/an/an/an/a 23n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D2 receptor (unknown origin) expressed in HEK293T cells co-expressing luciferase based cAMP biosensor assessed as inhibi...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50518032
PNG
(CHEMBL4456531)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCC4CCCCC34)C[C@H]2CO)c1=O |r|
Show InChI InChI=1S/C26H39N3O2/c1-2-28-24-12-5-6-13-25(24)29(26(28)31)23-14-15-27(17-21(23)18-30)16-20-10-7-9-19-8-3-4-11-22(19)20/h5-6,12-13,19-23,30H,2-4,7-11,14-18H2,1H3/t19?,20?,21-,22?,23+/m0/s1
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n/an/an/an/a 72n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at YFP-fused human NOPR expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation measured immediatel...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))		BDBM50255899
PNG
(1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3S)-3...)
Show SMILES CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m0/s1
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n/an/an/an/a 1.59E+3n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human NOPR expressed in human BHK cells assessed as increase in beta-arrestin-2 recruitment

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))		BDBM50325534
PNG
(CHEMBL267495 | nalfurafine)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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n/an/an/an/a 5.20n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at GFP-tagged rat kappa opioid receptor expressed in HEK293 cells assessed as increase in beta-arrestin mediated p38 phosphorylation...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kappa-type opioid receptor


(Rattus norvegicus (rat))		BDBM50325534
PNG
(CHEMBL267495 | nalfurafine)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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n/an/an/an/a 0.5n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at GFP-tagged rat kappa opioid receptor expressed in HEK293 cells assessed as increase in ERK1/2 phosphorylation after 5 mins by Wes...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50325534
PNG
(CHEMBL267495 | nalfurafine)
Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
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n/an/an/an/a 1.40n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at FLAG-tagged human kappa opioid receptor expressed in HEK293 cells assessed as increase in ERK1/2 phosphorylation after 5 mins by ...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50491417
PNG
(22-THIOCYANATOSALVINORIN A)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)CSC#N)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r|
Show InChI InChI=1S/C24H27NO8S/c1-23-6-4-14-22(29)33-17(13-5-7-31-10-13)9-24(14,2)20(23)19(27)16(8-15(23)21(28)30-3)32-18(26)11-34-12-25/h5,7,10,14-17,20H,4,6,8-9,11H2,1-3H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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n/an/an/an/a 5.20n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK cells co-expressing luciferase based cAMP biosensor assessed as increase ...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/an/an/a 43n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50518033
PNG
(CHEMBL4537962)
Show SMILES Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1
Show InChI InChI=1S/C20H16IN5S/c21-17-8-6-15(7-9-17)14-27-20-25-24-19(18-5-1-2-11-23-18)26(20)13-16-4-3-10-22-12-16/h1-12H,13-14H2
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n/an/an/an/a 76n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 1 hrs by TopCou...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50518022
PNG
(CHEMBL4458783)
Show SMILES Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
Show InChI InChI=1S/C21H17F3N4OS/c1-14-7-8-15(11-17(14)21(22,23)24)13-30-20-27-26-19(18-6-2-3-9-25-18)28(20)12-16-5-4-10-29-16/h2-11H,12-13H2,1H3
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n/an/an/an/a 329n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in human U2OS cells assessed as increase in ERK1/2 phosphorylation after 10 mins by Western...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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n/an/an/an/a 205n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in human U2OS cells co-transfected with GFP and beta-arrestin-2 assessed as increase in bet...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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n/an/an/an/a 131n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in human U2OS cells co-transfected with EFC and beta-arrestin-2 assessed as increase in bet...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50254705
PNG
(CHEMBL4068633)
Show SMILES [H][C@]12CCN(Cc3ccccc3F)C(=O)[C@@]1([H])[C@H](CC=C2)C(=O)Nc1ccc(C)c(c1)C(F)(F)F |r,c:21|
Show InChI InChI=1S/C25H24F4N2O2/c1-15-9-10-18(13-20(15)25(27,28)29)30-23(32)19-7-4-6-16-11-12-31(24(33)22(16)19)14-17-5-2-3-8-21(17)26/h2-6,8-10,13,16,19,22H,7,11-12,14H2,1H3,(H,30,32)/t16-,19-,22+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in human U2OS cells co-transfected with EFC and beta-arrestin-2 assessed as increase in bet...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM65817
PNG
(2-[5-[(3,4-dichlorobenzyl)thio]-4-(2-furfuryl)-1,2...)
Show SMILES Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
Show InChI InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2
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n/an/an/an/a 870n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in human U2OS cells co-transfected with EFC and beta-arrestin-2 assessed as increase in bet...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50518034
PNG
(CHEMBL4451128)
Show SMILES CC(N1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C22H25N3O3/c1-15(16-6-7-20-21(14-16)28-13-12-27-20)24-10-8-17(9-11-24)25-19-5-3-2-4-18(19)23-22(25)26/h2-7,14-15,17H,8-13H2,1H3,(H,23,26)
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n/an/an/an/a 374n/an/an/an/a



ShanghaiTech University

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in human U2OS cells co-transfected with beta-arrestin-2 assessed as increase in beta-arrestin-...

J Med Chem 61: 9841-9878 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00435
BindingDB Entry DOI: 10.7270/Q2F76GX7
More data for this
Ligand-Target Pair
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