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Compile Data Set for Download or QSAR

Found 363 hits from Eisai Co., Ltd.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R expressed in HEK-293 cells assessed as inhibition of orexin A-induced calcium accumulation by FLIPR assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010542
PNG
(2-[5-Guanidino-2-(5-guanidino-2-{2-[2-(2-{2-[3-(4-...)
Show SMILES CNC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)NC(CC(C)C)C(=O)NC(CCC[N-]C(N)=[NH2+])C(=O)NC(CCC[N-]C(N)=[NH2+])C(=O)NC(CC(C)C)C(N)=O
Show InChI InChI=1S/C47H74N16O11/c1-26(2)20-34(40(48)67)61-43(70)33(9-7-19-55-47(51)52)59-42(69)32(8-6-18-54-46(49)50)60-44(71)36(21-27(3)4)62-45(72)37(23-28-10-14-30(15-11-28)63(73)74)58-39(66)25-56-38(65)24-57-41(68)35(53-5)22-29-12-16-31(64)17-13-29/h10-17,26-27,32-37,53H,6-9,18-25H2,1-5H3,(H18,48,49,50,51,52,54,55,56,57,58,59,60,61,62,64,65,66,67,68,69,70,71,72)
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0.770n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010532
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
Show InChI InChI=1S/C47H73N15O9S2/c1-5-53-40(66)33(21-27(2)3)59-44(70)37(14-10-20-55-47(51)52)62(4)45(71)32(13-9-19-54-46(49)50)58-43(69)36-26-73-72-25-35(60-39(65)31(48)22-29-15-17-30(63)18-16-29)41(67)56-24-38(64)57-34(42(68)61-36)23-28-11-7-6-8-12-28/h6-8,11-12,15-18,27,31-37,63H,5,9-10,13-14,19-26,48H2,1-4H3,(H,53,66)(H,56,67)(H,57,64)(H,58,69)(H,59,70)(H,60,65)(H,61,68)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34+,35-,36+,37-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010542
PNG
(2-[5-Guanidino-2-(5-guanidino-2-{2-[2-(2-{2-[3-(4-...)
Show SMILES CNC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)NC(CC(C)C)C(=O)NC(CCC[N-]C(N)=[NH2+])C(=O)NC(CCC[N-]C(N)=[NH2+])C(=O)NC(CC(C)C)C(N)=O
Show InChI InChI=1S/C47H74N16O11/c1-26(2)20-34(40(48)67)61-43(70)33(9-7-19-55-47(51)52)59-42(69)32(8-6-18-54-46(49)50)60-44(71)36(21-27(3)4)62-45(72)37(23-28-10-14-30(15-11-28)63(73)74)58-39(66)25-56-38(65)24-57-41(68)35(53-5)22-29-12-16-31(64)17-13-29/h10-17,26-27,32-37,53H,6-9,18-25H2,1-5H3,(H18,48,49,50,51,52,54,55,56,57,58,59,60,61,62,64,65,66,67,68,69,70,71,72)
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1n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010538
PNG
(2-[2-(2-{2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C46H73N15O9/c1-5-27(4)38(39(48)65)61-42(68)33(14-10-20-54-46(51)52)58-41(67)32(13-9-19-53-45(49)50)59-43(69)34(21-26(2)3)60-44(70)35(23-28-11-7-6-8-12-28)57-37(64)25-55-36(63)24-56-40(66)31(47)22-29-15-17-30(62)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,62H,5,9-10,13-14,19-25,47H2,1-4H3,(H2,48,65)(H,55,63)(H,56,66)(H,57,64)(H,58,67)(H,59,69)(H,60,70)(H,61,68)(H4,49,50,53)(H4,51,52,54)/t27-,31-,32-,33-,34-,35+,38-/m0/s1
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1.16n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010537
PNG
(2-[5-Guanidino-2-(5-guanidino-2-{2-[2-(2-{2-[3-(4-...)
Show SMILES CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C48H77N15O9/c1-27(2)22-35(40(49)66)62-43(69)34(15-11-21-56-48(52)53)60-42(68)33(14-10-20-55-47(50)51)61-45(71)37(23-28(3)4)63-46(72)38(25-30-12-8-7-9-13-30)59-39(65)26-57-41(67)29(5)58-44(70)36(54-6)24-31-16-18-32(64)19-17-31/h7-9,12-13,16-19,27-29,33-38,54,64H,10-11,14-15,20-26H2,1-6H3,(H2,49,66)(H,57,67)(H,58,70)(H,59,65)(H,60,68)(H,61,71)(H,62,69)(H,63,72)(H4,50,51,55)(H4,52,53,56)/t29-,33-,34-,35-,36-,37-,38-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010535
PNG
(2-{5-Guanidino-2-[(5-guanidino-2-{2-[2-(2-{2-[3-(4...)
Show SMILES CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C48H77N15O9/c1-28(2)22-34(41(49)67)61-45(71)38(15-11-21-56-48(52)53)63(6)46(72)33(14-10-20-55-47(50)51)60-43(69)36(23-29(3)4)62-44(70)37(25-30-12-8-7-9-13-30)59-40(66)27-57-39(65)26-58-42(68)35(54-5)24-31-16-18-32(64)19-17-31/h7-9,12-13,16-19,28-29,33-38,54,64H,10-11,14-15,20-27H2,1-6H3,(H2,49,67)(H,57,65)(H,58,68)(H,59,66)(H,60,69)(H,61,71)(H,62,70)(H4,50,51,55)(H4,52,53,56)/t33-,34-,35-,36-,37+,38-/m0/s1
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1.38n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010536
PNG
(2-[5-Guanidino-2-(5-guanidino-2-{2-[2-(2-{2-[3-(4-...)
Show SMILES CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C47H75N15O9/c1-27(2)21-34(40(48)66)61-43(69)33(14-10-20-55-47(51)52)59-42(68)32(13-9-19-54-46(49)50)60-44(70)36(22-28(3)4)62-45(71)37(24-29-11-7-6-8-12-29)58-39(65)26-56-38(64)25-57-41(67)35(53-5)23-30-15-17-31(63)18-16-30/h6-8,11-12,15-18,27-28,32-37,53,63H,9-10,13-14,19-26H2,1-5H3,(H2,48,66)(H,56,64)(H,57,67)(H,58,65)(H,59,68)(H,60,70)(H,61,69)(H,62,71)(H4,49,50,54)(H4,51,52,55)/t32-,33-,34-,35-,36-,37+/m0/s1
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1.45n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50010532
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
Show InChI InChI=1S/C47H73N15O9S2/c1-5-53-40(66)33(21-27(2)3)59-44(70)37(14-10-20-55-47(51)52)62(4)45(71)32(13-9-19-54-46(49)50)58-43(69)36-26-73-72-25-35(60-39(65)31(48)22-29-15-17-30(63)18-16-29)41(67)56-24-38(64)57-34(42(68)61-36)23-28-11-7-6-8-12-28/h6-8,11-12,15-18,27,31-37,63H,5,9-10,13-14,19-26,48H2,1-4H3,(H,53,66)(H,56,67)(H,57,64)(H,58,69)(H,59,70)(H,60,65)(H,61,68)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34+,35-,36+,37-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]-DPDPE as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010545
PNG
(2-{5-Guanidino-2-[(5-guanidino-2-{2-[2-(2-{2-[3-(4...)
Show SMILES CCNC(=O)C(CC(C)C)NC(=O)C(CCC[N-]C(N)=[NH2+])N(C)C(=O)C(CCC[N-]C(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C50H80N16O11/c1-8-56-44(71)37(23-29(2)3)64-47(74)40(12-10-22-58-50(53)54)65(7)48(75)35(11-9-21-57-49(51)52)62-45(72)38(24-30(4)5)63-46(73)39(26-31-13-17-33(18-14-31)66(76)77)61-42(69)28-59-41(68)27-60-43(70)36(55-6)25-32-15-19-34(67)20-16-32/h13-20,29-30,35-40,55H,8-12,21-28H2,1-7H3,(H16,51,52,53,54,56,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73,74)
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1.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010534
PNG
(2-[2-(2-{2-[3-(4-Hydroxy-phenyl)-2-methylamino-pro...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C50H81N15O9/c1-8-56-44(70)37(24-30(2)3)64-47(73)40(17-13-23-58-50(53)54)65(7)48(74)35(16-12-22-57-49(51)52)62-45(71)38(25-31(4)5)63-46(72)39(27-32-14-10-9-11-15-32)61-42(68)29-59-41(67)28-60-43(69)36(55-6)26-33-18-20-34(66)21-19-33/h9-11,14-15,18-21,30-31,35-40,55,66H,8,12-13,16-17,22-29H2,1-7H3,(H,56,70)(H,59,67)(H,60,69)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H4,51,52,57)(H4,53,54,58)/t35-,36-,37-,38-,39+,40-/m0/s1
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1.91n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093815
PNG
(CHEMBL3585948)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C57H82Cl2N2O8/c1-33(2)14-12-15-34(3)43-20-21-44-40-19-18-38-26-35(22-24-56(38,10)45(40)23-25-57(43,44)11)16-13-17-39(36-27-41(50(64)46(58)29-36)52(66)60-31-48(62)68-54(4,5)6)37-28-42(51(65)47(59)30-37)53(67)61-32-49(63)69-55(7,8)9/h17,27-30,33-35,38,40,43-45,64-65H,12-16,18-26,31-32H2,1-11H3,(H,60,66)(H,61,67)/t34?,35-,38?,40?,43+,44?,45?,56-,57+/m0/s1
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2n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093788
PNG
(CHEMBL3585957)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C19H28N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,20,22)/t18-/m1/s1
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2n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010536
PNG
(2-[5-Guanidino-2-(5-guanidino-2-{2-[2-(2-{2-[3-(4-...)
Show SMILES CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C47H75N15O9/c1-27(2)21-34(40(48)66)61-43(69)33(14-10-20-55-47(51)52)59-42(68)32(13-9-19-54-46(49)50)60-44(70)36(22-28(3)4)62-45(71)37(24-29-11-7-6-8-12-29)58-39(65)26-56-38(64)25-57-41(67)35(53-5)23-30-15-17-31(63)18-16-30/h6-8,11-12,15-18,27-28,32-37,53,63H,9-10,13-14,19-26H2,1-5H3,(H2,48,66)(H,56,64)(H,57,67)(H,58,65)(H,59,68)(H,60,70)(H,61,69)(H,62,71)(H4,49,50,54)(H4,51,52,55)/t32-,33-,34-,35-,36-,37+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093795
PNG
(CHEMBL3585952)
Show SMILES COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
Show InChI InChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/m0/s1
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010532
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
Show InChI InChI=1S/C47H73N15O9S2/c1-5-53-40(66)33(21-27(2)3)59-44(70)37(14-10-20-55-47(51)52)62(4)45(71)32(13-9-19-54-46(49)50)58-43(69)36-26-73-72-25-35(60-39(65)31(48)22-29-15-17-30(63)18-16-29)41(67)56-24-38(64)57-34(42(68)61-36)23-28-11-7-6-8-12-28/h6-8,11-12,15-18,27,31-37,63H,5,9-10,13-14,19-26,48H2,1-4H3,(H,53,66)(H,56,67)(H,57,64)(H,58,69)(H,59,70)(H,60,65)(H,61,68)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34+,35-,36+,37-/m0/s1
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3.02n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010535
PNG
(2-{5-Guanidino-2-[(5-guanidino-2-{2-[2-(2-{2-[3-(4...)
Show SMILES CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C48H77N15O9/c1-28(2)22-34(41(49)67)61-45(71)38(15-11-21-56-48(52)53)63(6)46(72)33(14-10-20-55-47(50)51)60-43(69)36(23-29(3)4)62-44(70)37(25-30-12-8-7-9-13-30)59-40(66)27-57-39(65)26-58-42(68)35(54-5)24-31-16-18-32(64)19-17-31/h7-9,12-13,16-19,28-29,33-38,54,64H,10-11,14-15,20-27H2,1-6H3,(H2,49,67)(H,57,65)(H,58,68)(H,59,66)(H,60,69)(H,61,71)(H,62,70)(H4,50,51,55)(H4,52,53,56)/t33-,34-,35-,36-,37+,38-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010545
PNG
(2-{5-Guanidino-2-[(5-guanidino-2-{2-[2-(2-{2-[3-(4...)
Show SMILES CCNC(=O)C(CC(C)C)NC(=O)C(CCC[N-]C(N)=[NH2+])N(C)C(=O)C(CCC[N-]C(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C50H80N16O11/c1-8-56-44(71)37(23-29(2)3)64-47(74)40(12-10-22-58-50(53)54)65(7)48(75)35(11-9-21-57-49(51)52)62-45(72)38(24-30(4)5)63-46(73)39(26-31-13-17-33(18-14-31)66(76)77)61-42(69)28-59-41(68)27-60-43(70)36(55-6)25-32-15-19-34(67)20-16-32/h13-20,29-30,35-40,55H,8-12,21-28H2,1-7H3,(H16,51,52,53,54,56,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73,74)
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3.94n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093790
PNG
(CHEMBL3585956)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)c(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-3-5-17(24)18(25)7-14)8-16(22)21(30)29-20-6-4-15(23)9-27-20/h3-7,9-10,16H,8,11H2,1-2H3,(H,27,29,30)/t16-,22+/m0/s1
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4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093798
PNG
(CHEMBL3585951)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)/t18-/m0/s1
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4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093788
PNG
(CHEMBL3585957)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C19H28N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,20,22)/t18-/m1/s1
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4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010534
PNG
(2-[2-(2-{2-[3-(4-Hydroxy-phenyl)-2-methylamino-pro...)
Show SMILES CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C50H81N15O9/c1-8-56-44(70)37(24-30(2)3)64-47(73)40(17-13-23-58-50(53)54)65(7)48(74)35(16-12-22-57-49(51)52)62-45(71)38(25-31(4)5)63-46(72)39(27-32-14-10-9-11-15-32)61-42(68)29-59-41(67)28-60-43(69)36(55-6)26-33-18-20-34(66)21-19-33/h9-11,14-15,18-21,30-31,35-40,55,66H,8,12-13,16-17,22-29H2,1-7H3,(H,56,70)(H,59,67)(H,60,69)(H,61,68)(H,62,71)(H,63,72)(H,64,73)(H4,51,52,57)(H4,53,54,58)/t35-,36-,37-,38-,39+,40-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50029064
PNG
(CHEMBL3343259)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)/t20-,25+/m0/s1
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5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R expressed in HEK-293 cells assessed as inhibition of orexin A-induced calcium accumulation by FLIPR assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093795
PNG
(CHEMBL3585952)
Show SMILES COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
Show InChI InChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1
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6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093798
PNG
(CHEMBL3585951)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)/t18-/m0/s1
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6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50094022
PNG
(CHEMBL3585940)
Show SMILES CCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(cn1)C#N)c1ccccc1
Show InChI InChI=1S/C24H23N5O2/c1-3-20-21(14-26-16(2)28-20)31-15-24(18-7-5-4-6-8-18)11-19(24)23(30)29-22-10-9-17(12-25)13-27-22/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093900
PNG
(CHEMBL3585946)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18+,19+/m1/s1
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/m0/s1
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010538
PNG
(2-[2-(2-{2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C46H73N15O9/c1-5-27(4)38(39(48)65)61-42(68)33(14-10-20-54-46(51)52)58-41(67)32(13-9-19-53-45(49)50)59-43(69)34(21-26(2)3)60-44(70)35(23-28-11-7-6-8-12-28)57-37(64)25-55-36(63)24-56-40(66)31(47)22-29-15-17-30(62)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,62H,5,9-10,13-14,19-25,47H2,1-4H3,(H2,48,65)(H,55,63)(H,56,66)(H,57,64)(H,58,67)(H,59,69)(H,60,70)(H,61,68)(H4,49,50,53)(H4,51,52,54)/t27-,31-,32-,33-,34-,35+,38-/m0/s1
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7.20n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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7.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor mu 1 of guinea pig brain membrane using [3H]-DAGO as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093792
PNG
(CHEMBL3585954)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)cc2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-3-5-16(23)6-4-15)9-18(22)21(29)28-20-8-7-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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8n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50094039
PNG
(CHEMBL3585938)
Show SMILES CCn1cc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(191-132(222)100(70-81(4)5)186-133(223)101(71-84-32-14-13-15-33-84)187-137(227)105(77-199)190-135(225)103(75-197)171-115(204)73-154)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,225)(H,191,222)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107?,108+,109?,110?,119-/m0/s1
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8n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50116105
PNG
(3-(6-(dimethylamino)-4-methylpyridin-3-yl)-2,5-dim...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1cnc(cc1C)N(C)C
Show InChI InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
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8.30n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF-stimulated cAMP accumulation


J Med Chem 55: 5255-69 (2012)


Article DOI: 10.1021/jm300259r
BindingDB Entry DOI: 10.7270/Q29P32XC
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50094006
PNG
(CHEMBL3585942)
Show SMILES COCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(cn1)C#N)c1ccccc1
Show InChI InChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m0/s1
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9n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50010537
PNG
(2-[5-Guanidino-2-(5-guanidino-2-{2-[2-(2-{2-[3-(4-...)
Show SMILES CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C48H77N15O9/c1-27(2)22-35(40(49)66)62-43(69)34(15-11-21-56-48(52)53)60-42(68)33(14-10-20-55-47(50)51)61-45(71)37(23-28(3)4)63-46(72)38(25-30-12-8-7-9-13-30)59-39(65)26-57-41(67)29(5)58-44(70)36(54-6)24-31-16-18-32(64)19-17-31/h7-9,12-13,16-19,27-29,33-38,54,64H,10-11,14-15,20-26H2,1-6H3,(H2,49,66)(H,57,67)(H,58,70)(H,59,65)(H,60,68)(H,61,71)(H,62,69)(H,63,72)(H4,50,51,55)(H4,52,53,56)/t29-,33-,34-,35-,36-,37-,38-/m0/s1
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9.24n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor kappa 1 of guinea pig brain membrane using [3H]U69,593 as the radioligand using competition binding assays...


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093780
PNG
(CHEMBL3585936)
Show SMILES CCn1cc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C23H23N5O2/c1-3-28-14-20(16(2)27-28)30-15-23(18-7-5-4-6-8-18)11-19(23)22(29)26-21-10-9-17(12-24)13-25-21/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,25,26,29)
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10n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50420920
PNG
(CHEMBL2087549 | CHEMBL2087567)
Show SMILES CCc1nn2c(cccc2c1N(CC1CC1)CC1CCOCC1)-c1c(OC)cc(COC)cc1OC
Show InChI InChI=1S/C29H39N3O4/c1-5-23-29(31(17-20-9-10-20)18-21-11-13-36-14-12-21)25-8-6-7-24(32(25)30-23)28-26(34-3)15-22(19-33-2)16-27(28)35-4/h6-8,15-16,20-21H,5,9-14,17-19H2,1-4H3
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11n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF-stimulated cAMP accumulation


J Med Chem 55: 5255-69 (2012)


Article DOI: 10.1021/jm300259r
BindingDB Entry DOI: 10.7270/Q29P32XC
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50093790
PNG
(CHEMBL3585956)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)c(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-3-5-17(24)18(25)7-14)8-16(22)21(30)29-20-6-4-15(23)9-27-20/h3-7,9-10,16H,8,11H2,1-2H3,(H,27,29,30)/t16-,22+/m0/s1
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14n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50093794
PNG
(CHEMBL3585953)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccccc2F)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(16-5-3-4-6-18(16)24)9-17(22)21(29)28-20-8-7-15(23)10-26-20/h3-8,10-11,17H,9,12H2,1-2H3,(H,26,28,29)/t17-,22+/m0/s1
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17n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
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18n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50010545
PNG
(2-{5-Guanidino-2-[(5-guanidino-2-{2-[2-(2-{2-[3-(4...)
Show SMILES CCNC(=O)C(CC(C)C)NC(=O)C(CCC[N-]C(N)=[NH2+])N(C)C(=O)C(CCC[N-]C(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C50H80N16O11/c1-8-56-44(71)37(23-29(2)3)64-47(74)40(12-10-22-58-50(53)54)65(7)48(75)35(11-9-21-57-49(51)52)62-45(72)38(24-30(4)5)63-46(73)39(26-31-13-17-33(18-14-31)66(76)77)61-42(69)28-59-41(68)27-60-43(70)36(55-6)25-32-15-19-34(67)20-16-32/h13-20,29-30,35-40,55H,8-12,21-28H2,1-7H3,(H16,51,52,53,54,56,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73,74)
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18n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinities against Opioid receptor delta 1 of guinea pig brain membrane using [3H]-DPDPE as the radioligand using competition binding assays.


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029941
PNG
(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
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19n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
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