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Compile Data Set for Download or QSAR

Found 1535 hits with Last Name = 'suzuki' and Initial = 'm'   
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
Orexin receptor type 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
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50440024
PNG
(CHEMBL2425785)
Show SMILES COCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(F)cn1)c1cccc(F)c1
Show InChI InChI=1S/C23H22F2N4O3/c1-14-26-11-20(19(28-14)12-31-2)32-13-23(15-4-3-5-16(24)8-15)9-18(23)22(30)29-21-7-6-17(25)10-27-21/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,27,29,30)/t18-,23+/m0/s1
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1n/an/an/an/an/an/an/an/a



Eisai Co. , Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50440024
PNG
(CHEMBL2425785)
Show SMILES COCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(F)cn1)c1cccc(F)c1
Show InChI InChI=1S/C23H22F2N4O3/c1-14-26-11-20(19(28-14)12-31-2)32-13-23(15-4-3-5-16(24)8-15)9-18(23)22(30)29-21-7-6-17(25)10-27-21/h3-8,10-11,18H,9,12-13H2,1-2H3,(H,27,29,30)/t18-,23+/m0/s1
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1n/an/an/an/an/an/an/an/a



Eisai Co. , Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50440021
PNG
(CHEMBL2425788)
Show SMILES COCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(F)cn1)c1ccccc1
Show InChI InChI=1S/C23H23FN4O3/c1-15-25-12-20(19(27-15)13-30-2)31-14-23(16-6-4-3-5-7-16)10-18(23)22(29)28-21-9-8-17(24)11-26-21/h3-9,11-12,18H,10,13-14H2,1-2H3,(H,26,28,29)/t18-,23+/m0/s1
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1n/an/an/an/an/an/an/an/a



Eisai Co. , Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1
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1n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM82260
PNG
(U-97018)
Show SMILES CCCCc1nc2CN3C4CCC(CC4)N3C(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C29H32N8O/c1-2-3-8-26-30-25-18-36-21-13-15-22(16-14-21)37(36)29(38)27(25)35(26)17-19-9-11-20(12-10-19)23-6-4-5-7-24(23)28-31-33-34-32-28/h4-7,9-12,21-22H,2-3,8,13-18H2,1H3,(H,31,32,33,34)
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1.30n/an/an/an/an/an/an/an/a



Upjohn Pharmaceuticals Limited

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1042-53 (1995)


BindingDB Entry DOI: 10.7270/Q20G3HN9
More data for this
Ligand-Target Pair
Angiotensin II AT2


(RAT)
BDBM82259
PNG
(CAS_123856 | L-158,809 | NSC_123856)
Show SMILES CCc1nc2c(C)cc(C)nc2n1-c1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C23H21N7/c1-4-20-25-21-14(2)13-15(3)24-23(21)30(20)17-11-9-16(10-12-17)18-7-5-6-8-19(18)22-26-28-29-27-22/h5-13H,4H2,1-3H3,(H,26,27,28,29)
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1.40n/an/an/an/an/an/an/an/a



Upjohn Pharmaceuticals Limited

Curated by PDSP Ki Database




J Pharmacol Exp Ther 274: 1042-53 (1995)


BindingDB Entry DOI: 10.7270/Q20G3HN9
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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1.74n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rabbit factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1
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2n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50440022
PNG
(CHEMBL2425787)
Show SMILES COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F
Show InChI InChI=1S/C23H22F2N4O3/c1-13-19(11-26-14(2)27-13)32-12-23(15-5-4-6-16(24)9-15)10-17(23)21(30)28-20-8-7-18(25)22(29-20)31-3/h4-9,11,17H,10,12H2,1-3H3,(H,28,29,30)/t17-,23+/m0/s1
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2n/an/an/an/an/an/an/an/a



Eisai Co. , Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
Orexin receptor type 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
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195624
PNG
(US9206173, 2386)
Show SMILES COn1c(NC(C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C25H22F3N5O3/c1-15(17-7-9-19(10-8-17)25(26,27)28)30-24-31-21-11-12-32(14-20(21)23(35)33(24)36-2)22(34)18-5-3-16(13-29)4-6-18/h3-10,15H,11-12,14H2,1-2H3,(H,30,31)
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US Patent
2 -49.7n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195644
PNG
(US9206173, 2406)
Show SMILES CC#CCn1c(N[C@@H](C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1ccc(cc1F)C#N
Show InChI InChI=1S/C28H23F4N5O2/c1-3-4-12-37-26(39)22-16-36(25(38)21-10-5-18(15-33)14-23(21)29)13-11-24(22)35-27(37)34-17(2)19-6-8-20(9-7-19)28(30,31)32/h5-10,14,17H,11-13,16H2,1-2H3,(H,34,35)/t17-/m0/s1
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2 -49.7n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195673
PNG
(US9206173, 2435)
Show SMILES C[C@H](Nc1nc2CCN(Cc2c(=O)n1CCC#C)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H23F4N5O2/c1-3-4-12-37-26(39)22-16-36(25(38)21-10-5-18(15-33)14-23(21)29)13-11-24(22)35-27(37)34-17(2)19-6-8-20(9-7-19)28(30,31)32/h1,5-10,14,17H,4,11-13,16H2,2H3,(H,34,35)/t17-/m0/s1
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2 -49.7n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50440025
PNG
(CHEMBL2425784)
Show SMILES COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ncc1F
Show InChI InChI=1S/C23H22F2N4O3/c1-13-20(11-26-14(2)28-13)32-12-23(15-5-4-6-16(24)7-15)9-17(23)22(30)29-21-8-19(31-3)18(25)10-27-21/h4-8,10-11,17H,9,12H2,1-3H3,(H,27,29,30)/t17-,23+/m0/s1
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2n/an/an/an/an/an/an/an/a



Eisai Co. , Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
Orexin receptor type 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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50091652
PNG
(CHEMBL269503 | PYY | PYY, rat | Peptide YY(PYY)(YP...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C190H287N53O58/c1-92(2)74-124(166(280)216-114(27-18-66-204-187(195)196)158(272)231-131(83-107-86-203-91-209-107)171(285)230-130(81-105-41-51-111(251)52-42-105)169(283)225-125(75-93(3)4)167(281)232-132(84-143(194)254)172(286)226-127(77-95(7)8)173(287)238-150(96(9)10)180(294)239-151(101(15)247)181(295)222-117(30-21-69-207-190(201)202)156(270)218-119(55-60-142(193)253)161(275)215-116(29-20-68-206-189(199)200)159(273)234-134(186(300)301)82-106-43-53-112(252)54-44-106)227-175(289)135(88-244)235-153(267)97(11)210-164(278)128(79-103-37-47-109(249)48-38-103)229-170(284)129(80-104-39-49-110(250)50-40-104)228-157(271)115(28-19-67-205-188(197)198)217-174(288)136(89-245)236-168(282)126(76-94(5)6)224-163(277)121(58-63-147(260)261)219-162(276)122(59-64-148(262)263)221-179(293)141-34-25-73-243(141)185(299)137(90-246)237-154(268)98(12)211-165(279)133(85-149(264)265)233-160(274)118(56-61-145(256)257)214-144(255)87-208-176(290)138-31-22-70-240(138)182(296)100(14)213-155(269)120(57-62-146(258)259)220-178(292)140-33-24-72-242(140)184(298)123(26-16-17-65-191)223-152(266)99(13)212-177(291)139-32-23-71-241(139)183(297)113(192)78-102-35-45-108(248)46-36-102/h35-54,86,91-101,113-141,150-151,244-252H,16-34,55-85,87-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H,203,209)(H,208,290)(H,210,278)(H,211,279)(H,212,291)(H,213,269)(H,214,255)(H,215,275)(H,216,280)(H,217,288)(H,218,270)(H,219,276)(H,220,292)(H,221,293)(H,222,295)(H,223,266)(H,224,277)(H,225,283)(H,226,286)(H,227,289)(H,228,271)(H,229,284)(H,230,285)(H,231,272)(H,232,281)(H,233,274)(H,234,273)(H,235,267)(H,236,282)(H,237,268)(H,238,287)(H,239,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,300,301)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t97-,98-,99-,100-,101+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,150-,151-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.85n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195733
PNG
(US9206173, 2495)
Show SMILES COn1c(N[C@@H](C)c2ccc(Cl)cc2)nc2CCN(Cc2c1=O)C(=O)c1cc2cccnc2s1
Show InChI InChI=1S/C24H22ClN5O3S/c1-14(15-5-7-17(25)8-6-15)27-24-28-19-9-11-29(13-18(19)22(31)30(24)33-2)23(32)20-12-16-4-3-10-26-21(16)34-20/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,27,28)/t14-/m0/s1
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3 -48.6n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50440025
PNG
(CHEMBL2425784)
Show SMILES COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ncc1F
Show InChI InChI=1S/C23H22F2N4O3/c1-13-20(11-26-14(2)28-13)32-12-23(15-5-4-6-16(24)7-15)9-17(23)22(30)29-21-8-19(31-3)18(25)10-27-21/h4-8,10-11,17H,9,12H2,1-3H3,(H,27,29,30)/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
Displacement of [125I]-orexin-A from human OX1 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195701
PNG
(US9206173, 2463)
Show SMILES CC(Nc1nc2CCN(Cc2c(=O)n1N1CCOCC1)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H26F4N6O3/c1-17(19-3-5-20(6-4-19)28(30,31)32)34-27-35-24-8-9-36(25(39)21-7-2-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-10-12-41-13-11-37/h2-7,14,17H,8-13,16H2,1H3,(H,34,35)
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3 -48.6n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
Orexin receptor type 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 type 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 type 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
Orexin receptor type 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 type 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
Orexin receptor type 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
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195690
PNG
(US9206173, 2452)
Show SMILES COn1c(NC(C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C26H27F3N4O3/c1-15-5-6-19(13-16(15)2)23(34)32-12-11-22-21(14-32)24(35)33(36-4)25(31-22)30-17(3)18-7-9-20(10-8-18)26(27,28)29/h5-10,13,17H,11-12,14H2,1-4H3,(H,30,31)
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4 -47.9n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386646
PNG
(CHEMBL2048622)
Show SMILES CCS(=O)(=O)CCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H31FO6S/c1-4-36(32,33)13-12-34-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-35-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
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4.20n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...


J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM86732
PNG
(3-(5,6,7,8-tetrahydro-9-isopropyl-carbazol-3-yl)-1...)
Show SMILES CC(C)n1c2CCCCc2c2cc(NC(=O)N(C)CCc3ccncc3)ccc12
Show InChI InChI=1S/C24H30N4O/c1-17(2)28-22-7-5-4-6-20(22)21-16-19(8-9-23(21)28)26-24(29)27(3)15-12-18-10-13-25-14-11-18/h8-11,13-14,16-17H,4-7,12,15H2,1-3H3,(H,26,29)
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4.30n/an/an/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 317: 562-70 (2006)


Article DOI: 10.1124/jpet.105.099705
BindingDB Entry DOI: 10.7270/Q25Q4TPT
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386650
PNG
(CHEMBL2048627)
Show SMILES Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C30H34FNO6S/c1-20-14-26(38-19-30(35)10-12-39(36,37)13-11-30)15-21(2)29(20)24-5-3-4-22(16-24)18-32-25-8-6-23(27(31)17-25)7-9-28(33)34/h3-6,8,14-17,32,35H,7,9-13,18-19H2,1-2H3,(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...


J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386644
PNG
(CHEMBL2048618)
Show SMILES CCOCCOc1cc(C)c(c(C)c1)-c1cccc(COc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H31FO5/c1-4-32-12-13-33-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-34-24-10-8-22(26(29)17-24)9-11-27(30)31/h5-8,10,14-17H,4,9,11-13,18H2,1-3H3,(H,30,31)
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4.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...


J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386648
PNG
(CHEMBL2048625)
Show SMILES CCS(=O)(=O)CCOc1cc(C)c(c(C)c1)-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C28H32FNO5S/c1-4-36(33,34)13-12-35-25-14-19(2)28(20(3)15-25)23-7-5-6-21(16-23)18-30-24-10-8-22(26(29)17-24)9-11-27(31)32/h5-8,10,14-17,30H,4,9,11-13,18H2,1-3H3,(H,31,32)
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4.5n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...


J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195613
PNG
(US9206173, 1)
Show SMILES C[C@H](Nc1nc2CCN(Cc2c(=O)n1CC#C)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H21F4N5O2/c1-3-11-36-25(38)21-15-35(24(37)20-9-4-17(14-32)13-22(20)28)12-10-23(21)34-26(36)33-16(2)18-5-7-19(8-6-18)27(29,30)31/h1,4-9,13,16H,10-12,15H2,2H3,(H,33,34)/t16-/m0/s1
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5 -47.4n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195749
PNG
(US9206173, 95)
Show SMILES CCOn1c(N[C@H](C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1ccc(cc1F)C#N
Show InChI InChI=1S/C26H23F4N5O3/c1-3-38-35-24(37)20-14-34(23(36)19-9-4-16(13-31)12-21(19)27)11-10-22(20)33-25(35)32-15(2)17-5-7-18(8-6-17)26(28,29)30/h4-9,12,15H,3,10-11,14H2,1-2H3,(H,32,33)/t15-/m1/s1
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5 -47.4n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195671
PNG
(US9206173, 2433)
Show SMILES CN(Nc1nc2CCN(Cc2c(=O)n1CCC#C)C(=O)c1ccc(cc1)C#N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H23F3N6O2/c1-3-4-14-36-25(38)22-17-35(24(37)19-7-5-18(16-31)6-8-19)15-13-23(22)32-26(36)33-34(2)21-11-9-20(10-12-21)27(28,29)30/h1,5-12H,4,13-15,17H2,2H3,(H,32,33)
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5 -47.4n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50440023
PNG
(CHEMBL2425786)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C23H20FN5O2/c1-14-20(12-26-15(2)28-14)31-13-23(17-4-3-5-18(24)8-17)9-19(23)22(30)29-21-7-6-16(10-25)11-27-21/h3-8,11-12,19H,9,13H2,1-2H3,(H,27,29,30)/t19-,23+/m0/s1
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5n/an/an/an/an/an/an/an/a



Eisai Co. , Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-orexin-A from human OX2 receptor expressed in CHO cells after 30 mins by liquid scintillation counting analysis


J Med Chem 56: 6371-85 (2013)


Article DOI: 10.1021/jm400772t
BindingDB Entry DOI: 10.7270/Q2QF8V91
More data for this
Ligand-Target Pair
Orexin receptor type 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 type 2


(Homo sapiens (Human))
BDBM50029065
PNG
(CHEMBL3343260)
Show SMILES COc1ccc(OCC2(CC2C(=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)
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5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386649
PNG
(CHEMBL2048626)
Show SMILES Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(CNc2ccc(CCC(O)=O)c(F)c2)c1
Show InChI InChI=1S/C29H32FNO5S/c1-19-14-26(36-25-10-12-37(34,35)13-11-25)15-20(2)29(19)23-5-3-4-21(16-23)18-31-24-8-6-22(27(30)17-24)7-9-28(32)33/h3-6,8,14-17,25,31H,7,9-13,18H2,1-2H3,(H,32,33)
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5.10n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...


J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Free fatty acid receptor 1


(Rattus norvegicus)
BDBM50386641
PNG
(CHEMBL2048615)
Show SMILES Cc1cc(OCC2CC2)cc(C)c1-c1cccc(COc2ccc(CCC(O)=O)cc2)c1
Show InChI InChI=1S/C28H30O4/c1-19-14-26(32-17-22-6-7-22)15-20(2)28(19)24-5-3-4-23(16-24)18-31-25-11-8-21(9-12-25)10-13-27(29)30/h3-5,8-9,11-12,14-16,22H,6-7,10,13,17-18H2,1-2H3,(H,29,30)
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5.60n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO ...


J Med Chem 55: 3756-76 (2012)


Article DOI: 10.1021/jm2016123
BindingDB Entry DOI: 10.7270/Q2N58NDH
More data for this
Ligand-Target Pair
Orexin receptor type 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
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195722
PNG
(US9206173, 2484)
Show SMILES CN(C)n1c(NN(C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1c(F)cc(F)cc1F
Show InChI InChI=1S/C24H22F6N6O2/c1-33(2)36-21(37)16-12-35(22(38)20-17(26)10-14(25)11-18(20)27)9-8-19(16)31-23(36)32-34(3)15-6-4-13(5-7-15)24(28,29)30/h4-7,10-11H,8-9,12H2,1-3H3,(H,31,32)
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6 -46.9n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195706
PNG
(US9206173, 2468)
Show SMILES COn1c(NC(C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)COc1ccc(cc1)C#N
Show InChI InChI=1S/C26H24F3N5O4/c1-16(18-5-7-19(8-6-18)26(27,28)29)31-25-32-22-11-12-33(14-21(22)24(36)34(25)37-2)23(35)15-38-20-9-3-17(13-30)4-10-20/h3-10,16H,11-12,14-15H2,1-2H3,(H,31,32)
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6 -46.9n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195640
PNG
(US9206173, 2402)
Show SMILES CC#CCn1c(N[C@@H](C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C30H27F3N6O2/c1-3-4-15-39-28(41)25-18-37(27(40)22-7-11-24(12-8-22)38-17-14-34-19-38)16-13-26(25)36-29(39)35-20(2)21-5-9-23(10-6-21)30(31,32)33/h5-12,14,17,19-20H,13,15-16,18H2,1-2H3,(H,35,36)/t20-/m0/s1
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6 -46.9n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195753
PNG
(US9206173, 166)
Show SMILES C[C@@H](Nc1nc2CCN(Cc2c(=O)n1N1CCCC1)C(=O)c1ccc(cc1F)C#N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H26F4N6O2/c1-17(19-5-7-20(8-6-19)28(30,31)32)34-27-35-24-10-13-36(25(39)21-9-4-18(15-33)14-23(21)29)16-22(24)26(40)38(27)37-11-2-3-12-37/h4-9,14,17H,2-3,10-13,16H2,1H3,(H,34,35)/t17-/m1/s1
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US Patent
6 -46.9n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
G-protein coupled receptor 10 (GPR10)


(Homo sapiens (Human))
BDBM195694
PNG
(US9206173, 2456)
Show SMILES COn1c(N[C@@H](C)c2ccc(cc2)C(F)(F)F)nc2CCN(Cc2c1=O)C(=O)c1ccc(C=C)cc1
Show InChI InChI=1S/C26H25F3N4O3/c1-4-17-5-7-19(8-6-17)23(34)32-14-13-22-21(15-32)24(35)33(36-3)25(31-22)30-16(2)18-9-11-20(12-10-18)26(27,28)29/h4-12,16H,1,13-15H2,2-3H3,(H,30,31)/t16-/m0/s1
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PC sid
UniChem
US Patent
6 -46.9n/an/an/an/an/a7.425



OTSUKA PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Receptor-expressing HEK 293 cell membrane fraction was analyzed by modifying the methods of C. J. Langmead et al. (see Langmead C J, Szekeres P G; Ch...


US Patent US9206173 (2015)


BindingDB Entry DOI: 10.7270/Q23X85FS
More data for this
Ligand-Target Pair
Orexin receptor type 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
Orexin receptor type 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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Article
PubMed
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
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