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Compile Data Set for Download or QSAR

Found 1249 hits with Last Name = 'parker' and Initial = 'e'   
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
PPYR1


(Homo sapiens (Human))
BDBM50185364
PNG
(CHEMBL2371908 | CHEMBL415187 | Sub[-Tyr-Arg-Leu-Ar...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#8])=O
Show InChI InChI=1S/C80H122N24O18/c1-43(2)37-59(71(115)95-57(15-9-35-93-79(87)88)69(113)103-63(75(119)120)41-47-21-29-51(107)30-22-47)101-67(111)55(13-7-33-91-77(83)84)97-73(117)61(39-45-17-25-49(105)26-18-45)99-65(109)53(81)11-5-6-12-54(82)66(110)100-62(40-46-19-27-50(106)28-20-46)74(118)98-56(14-8-34-92-78(85)86)68(112)102-60(38-44(3)4)72(116)96-58(16-10-36-94-80(89)90)70(114)104-64(76(121)122)42-48-23-31-52(108)32-24-48/h17-32,43-44,53-64,105-108H,5-16,33-42,81-82H2,1-4H3,(H,95,115)(H,96,116)(H,97,117)(H,98,118)(H,99,109)(H,100,110)(H,101,111)(H,102,112)(H,103,113)(H,104,114)(H,119,120)(H,121,122)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t53?,54?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0500n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50409214
PNG
(CHEMBL2110365 | GR-231118)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0700n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM82286
PNG
(CAS_59763-91-6 | PP, human | PP,SALMON)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7+]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#16]-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6](-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6](-[#6])-[#7])-[#6](-[#6])-[#6])-[#6](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O
Show InChI InChI=1S/C185H287N53O54S2/c1-21-91(10)143(175(286)228-125(84-137(190)248)164(275)213-114(63-74-294-20)158(269)221-120(77-89(6)7)167(278)232-144(98(17)239)176(287)217-115(34-25-67-203-185(198)199)178(289)235-69-28-37-131(235)170(281)214-110(33-24-66-202-184(196)197)154(265)218-117(146(191)257)78-100-40-48-104(241)49-41-100)231-168(279)122(80-102-44-52-106(243)53-45-102)224-155(266)109(32-23-65-201-183(194)195)210-153(264)108(31-22-64-200-182(192)193)211-161(272)118(75-87(2)3)222-165(276)126(85-140(253)254)219-149(260)94(13)204-147(258)93(12)206-159(270)121(79-101-42-50-105(242)51-43-101)223-156(267)111(56-59-134(187)245)209-148(259)95(14)205-152(263)113(62-73-293-19)212-163(274)124(83-136(189)247)225-157(268)112(57-60-138(249)250)215-171(282)132-38-30-72-238(132)181(292)145(99(18)240)233-151(262)97(16)207-160(271)123(82-135(188)246)226-166(277)127(86-141(255)256)220-150(261)96(15)208-169(280)129-35-27-71-237(129)180(291)128(81-103-46-54-107(244)55-47-103)229-174(285)142(90(8)9)230-173(284)133-39-29-70-236(133)179(290)116(58-61-139(251)252)216-162(273)119(76-88(4)5)227-172(283)130-36-26-68-234(130)177(288)92(11)186/h40-55,87-99,108-133,142-145,239-244H,21-39,56-86,186H2,1-20H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,257)(H,204,258)(H,205,263)(H,206,270)(H,207,271)(H,208,280)(H,209,259)(H,210,264)(H,211,272)(H,212,274)(H,213,275)(H,214,281)(H,215,282)(H,216,273)(H,217,287)(H,218,265)(H,219,260)(H,220,261)(H,221,269)(H,222,276)(H,223,267)(H,224,266)(H,225,268)(H,226,277)(H,227,283)(H,228,286)(H,229,285)(H,230,284)(H,231,279)(H,232,278)(H,233,262)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/p+2/t91?,92?,93-,94-,95-,96?,97-,98+,99?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,142-,143-,144-,145-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.0700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM50099198
PNG
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)
Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,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
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y4 receptor using [125I]-PP as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85813
PNG
(Des-AA11-18[Cys7,21,D-Lys9 (Ac), Pro34]-NPY)
Show InChI InChI=1S/C163H252N48O45S2/c1-13-83(7)127(153(250)200-112(72-123(166)220)142(239)194-108(66-82(5)6)144(241)206-128(84(8)14-2)154(251)207-129(87(11)214)155(252)191-105(32-22-60-181-163(174)175)158(255)209-62-24-34-120(209)149(246)189-102(31-21-59-180-162(172)173)134(231)192-106(130(167)227)68-90-39-47-95(217)48-40-90)205-145(242)110(70-92-43-51-97(219)52-44-92)196-141(238)111(71-93-75-176-80-182-93)197-136(233)101(30-20-58-179-161(170)171)186-139(236)107(65-81(3)4)193-132(229)86(10)184-146(243)115(76-212)201-148(245)117(78-257)203-140(237)109(69-91-41-49-96(218)50-42-91)195-135(232)100(29-19-57-178-160(168)169)185-131(228)85(9)183-138(235)113(73-125(223)224)198-137(234)103(53-54-124(221)222)187-133(230)99(27-16-18-56-177-88(12)215)188-150(247)121-35-26-64-211(121)159(256)118(79-258)204-143(240)114(74-126(225)226)199-151(248)122-36-25-63-210(122)157(254)104(28-15-17-55-164)190-147(244)116(77-213)202-152(249)119-33-23-61-208(119)156(253)98(165)67-89-37-45-94(216)46-38-89/h37-52,75,80-87,98-122,127-129,212-214,216-219,257-258H,13-36,53-74,76-79,164-165H2,1-12H3,(H2,166,220)(H2,167,227)(H,176,182)(H,177,215)(H,183,235)(H,184,243)(H,185,228)(H,186,236)(H,187,230)(H,188,247)(H,189,246)(H,190,244)(H,191,252)(H,192,231)(H,193,229)(H,194,239)(H,195,232)(H,196,238)(H,197,233)(H,198,234)(H,199,248)(H,200,250)(H,201,245)(H,202,249)(H,203,237)(H,204,240)(H,205,242)(H,206,241)(H,207,251)(H,221,222)(H,223,224)(H,225,226)(H4,168,169,178)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t83-,84-,85-,86-,87+,98-,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,127-,128-,129-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50099198
PNG
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)
Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.230n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y2 receptor using [125I]-PYY as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM50409214
PNG
(CHEMBL2110365 | GR-231118)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.260n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y4 receptor using [125I]-PP as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50099197
PNG
(CHEMBL411117 | Ile-Glu-Pro-Dpr-Tyr-Arg-Leu-Arg-Tyr...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H]1CCC(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
Show InChI InChI=1S/C112H172N32O26/c1-11-61(7)89(113)103(163)133-75-41-43-87(149)127-57-83(99(159)137-79(53-63-25-33-67(145)34-26-63)97(157)131-71(19-13-45-123-109(115)116)91(151)135-77(51-59(3)4)95(155)129-73(21-15-47-125-111(119)120)93(153)139-81(107(167)169-9)55-65-29-37-69(147)38-30-65)142-102(162)86-24-18-50-144(86)106(166)76(134-104(164)90(114)62(8)12-2)42-44-88(150)128-58-84(141-101(161)85-23-17-49-143(85)105(75)165)100(160)138-80(54-64-27-35-68(146)36-28-64)98(158)132-72(20-14-46-124-110(117)118)92(152)136-78(52-60(5)6)96(156)130-74(22-16-48-126-112(121)122)94(154)140-82(108(168)170-10)56-66-31-39-70(148)40-32-66/h25-40,59-62,71-86,89-90,145-148H,11-24,41-58,113-114H2,1-10H3,(H,127,149)(H,128,150)(H,129,155)(H,130,156)(H,131,157)(H,132,158)(H,133,163)(H,134,164)(H,135,151)(H,136,152)(H,137,159)(H,138,160)(H,139,153)(H,140,154)(H,141,161)(H,142,162)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t61-,62-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,89-,90-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.270n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,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-,148-,149-,150-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.280n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373621
PNG
(CHEMBL403414)
Show SMILES CN(C1CCN(CC1)S(C)(=O)=O)C(=O)Nc1ccc(cc1)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26)
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50099200
PNG
(CHEMBL410166 | Ile-Glu-Pro-Dpr-Tyr-Arg-Leu-Arg-(CH...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H]1CCC(=O)NC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C110H174N34O22/c1-9-61(7)89(111)103(163)135-75-39-41-87(149)129-57-83(99(159)139-81(53-65-27-35-71(147)36-28-65)97(157)133-73(19-13-45-125-109(119)120)93(153)137-79(49-59(3)4)95(155)131-67(17-11-43-123-107(115)116)55-127-77(91(113)151)51-63-23-31-69(145)32-24-63)142-102(162)86-22-16-48-144(86)106(166)76(136-104(164)90(112)62(8)10-2)40-42-88(150)130-58-84(141-101(161)85-21-15-47-143(85)105(75)165)100(160)140-82(54-66-29-37-72(148)38-30-66)98(158)134-74(20-14-46-126-110(121)122)94(154)138-80(50-60(5)6)96(156)132-68(18-12-44-124-108(117)118)56-128-78(92(114)152)52-64-25-33-70(146)34-26-64/h23-38,59-62,67-68,73-86,89-90,127-128,145-148H,9-22,39-58,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,129,149)(H,130,150)(H,131,155)(H,132,156)(H,133,157)(H,134,158)(H,135,163)(H,136,164)(H,137,153)(H,138,154)(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t61-,62-,67-,68-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,89-,90-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.460n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50099198
PNG
(CHEMBL429531 | Tyr-Pro-Ser-Lys-Pro-Asp-Asn-Pro-Gly...)
Show InChI InChI=1S/C190H286N54O56/c1-16-96(10)150(180(294)234-130(82-142(193)253)168(282)225-124(74-94(6)7)164(278)226-125(75-95(8)9)171(285)239-151(101(15)247)181(295)221-120(32-22-66-208-190(202)203)185(299)243-70-26-36-140(243)177(291)219-116(31-21-65-207-189(200)201)156(270)222-121(152(195)266)77-103-40-50-109(249)51-41-103)238-172(286)128(80-106-46-56-112(252)57-47-106)229-167(281)129(81-107-87-204-91-210-107)230-158(272)115(30-20-64-206-188(198)199)218-163(277)123(73-93(4)5)223-155(269)98(12)212-173(287)135(89-245)236-166(280)127(79-105-44-54-111(251)55-45-105)228-165(279)126(78-104-42-52-110(250)53-43-104)227-157(271)114(29-19-63-205-187(196)197)216-153(267)97(11)211-161(275)122(72-92(2)3)224-169(283)132(85-148(262)263)232-160(274)118(59-61-146(258)259)217-154(268)99(13)213-176(290)138-34-24-67-240(138)182(296)100(14)214-162(276)131(84-147(260)261)231-159(273)117(58-60-145(256)257)215-144(255)88-209-175(289)137-33-23-69-242(137)186(300)134(83-143(194)254)235-170(284)133(86-149(264)265)233-178(292)141-37-27-71-244(141)184(298)119(28-17-18-62-191)220-174(288)136(90-246)237-179(293)139-35-25-68-241(139)183(297)113(192)76-102-38-48-108(248)49-39-102/h38-57,87,91-101,113-141,150-151,245-252H,16-37,58-86,88-90,191-192H2,1-15H3,(H2,193,253)(H2,194,254)(H2,195,266)(H,204,210)(H,209,289)(H,211,275)(H,212,287)(H,213,290)(H,214,276)(H,215,255)(H,216,267)(H,217,268)(H,218,277)(H,219,291)(H,220,288)(H,221,295)(H,222,270)(H,223,269)(H,224,283)(H,225,282)(H,226,278)(H,227,271)(H,228,279)(H,229,281)(H,230,272)(H,231,273)(H,232,274)(H,233,292)(H,234,294)(H,235,284)(H,236,280)(H,237,293)(H,238,286)(H,239,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t96-,97-,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
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.520n/an/an/an/an/an/an/an/a



University of Cincinnati and VA Medical Centers

Curated by ChEMBL


Assay Description
Affinity for cloned Y1 receptor using [125I]-PYY as radioligand


J Med Chem 44: 1479-82 (2001)


BindingDB Entry DOI: 10.7270/Q2RJ4HRJ
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85808
PNG
(Des-AA11-18[Cys7,21,D-Lys9 (Ac)]-NPY)
Show InChI InChI=1S/C163H253N49O46S2/c1-13-82(7)127(154(253)202-112(71-123(167)222)144(243)196-108(65-81(5)6)146(245)208-128(83(8)14-2)155(254)209-129(86(11)215)156(255)192-102(31-22-60-182-163(175)176)134(233)189-103(51-53-122(166)221)138(237)187-100(29-20-58-180-161(171)172)135(234)194-106(130(168)229)67-89-37-45-94(218)46-38-89)207-147(246)110(69-91-41-49-96(220)50-42-91)198-143(242)111(70-92-74-177-79-183-92)199-137(236)101(30-21-59-181-162(173)174)188-141(240)107(64-80(3)4)195-132(231)85(10)185-148(247)115(75-213)203-150(249)117(77-259)205-142(241)109(68-90-39-47-95(219)48-40-90)197-136(235)99(28-19-57-179-160(169)170)186-131(230)84(9)184-140(239)113(72-125(225)226)200-139(238)104(52-54-124(223)224)190-133(232)98(26-16-18-56-178-87(12)216)191-151(250)120-33-25-63-212(120)159(258)118(78-260)206-145(244)114(73-126(227)228)201-152(251)121-34-24-62-211(121)158(257)105(27-15-17-55-164)193-149(248)116(76-214)204-153(252)119-32-23-61-210(119)157(256)97(165)66-88-35-43-93(217)44-36-88/h35-50,74,79-86,97-121,127-129,213-215,217-220,259-260H,13-34,51-73,75-78,164-165H2,1-12H3,(H2,166,221)(H2,167,222)(H2,168,229)(H,177,183)(H,178,216)(H,184,239)(H,185,247)(H,186,230)(H,187,237)(H,188,240)(H,189,233)(H,190,232)(H,191,250)(H,192,255)(H,193,248)(H,194,234)(H,195,231)(H,196,243)(H,197,235)(H,198,242)(H,199,236)(H,200,238)(H,201,251)(H,202,253)(H,203,249)(H,204,252)(H,205,241)(H,206,244)(H,207,246)(H,208,245)(H,209,254)(H,223,224)(H,225,226)(H,227,228)(H4,169,170,179)(H4,171,172,180)(H4,173,174,181)(H4,175,176,182)/t82-,83-,84-,85-,86+,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,127-,128-,129-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373623
PNG
(CHEMBL404461)
Show SMILES CCS(=O)(=O)N1CCC(CC1)N(C)C(=O)N[C@H]1CC[C@@H](CC1)c1cc(F)cc(F)c1 |wU:16.16,wD:19.23,(10.08,-2.96,;10.08,-1.42,;8.75,-.65,;7.98,-1.98,;9.53,.68,;7.42,.12,;6.08,-.64,;4.76,.13,;4.77,1.66,;6.09,2.44,;7.42,1.67,;3.43,2.43,;3.43,3.97,;2.1,1.66,;2.1,.12,;.77,2.43,;-.57,1.66,;-.56,.13,;-1.9,-.64,;-3.24,.13,;-3.23,1.68,;-1.9,2.44,;-4.57,-.63,;-5.91,.15,;-7.24,-.61,;-8.57,.16,;-7.25,-2.16,;-5.91,-2.93,;-5.91,-4.47,;-4.58,-2.16,)|
Show InChI InChI=1S/C21H31F2N3O3S/c1-3-30(28,29)26-10-8-20(9-11-26)25(2)21(27)24-19-6-4-15(5-7-19)16-12-17(22)14-18(23)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,24,27)/t15-,19-
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0.75n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85815
PNG
([D-Arg25]-NPY)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,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-,148-,149-,150-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398688
PNG
(CHEMBL2178715)
Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17|
Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Vasopressin receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Arg8-vasopressin from rat vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter


Bioorg Med Chem Lett 19: 6018-22 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398683
PNG
(CHEMBL2178147)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)C(=O)c1cccc(F)c1 |r,c:27|
Show InChI InChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317058
PNG
(CHEMBL1097351 | N-((1S,2S)-1-((R)-4-(5-chlorothiop...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)s1 |r|
Show InChI InChI=1S/C32H37ClF2N4O6S2/c1-19-10-21(15-22(11-19)32(42)39-8-3-4-25(39)18-45-2)31(41)37-26(14-20-12-23(34)16-24(35)13-20)30(40)27-17-38(9-7-36-27)47(43,44)29-6-5-28(33)46-29/h5-6,10-13,15-16,25-27,30,36,40H,3-4,7-9,14,17-18H2,1-2H3,(H,37,41)/t25-,26+,27-,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317060
PNG
(CHEMBL1097353 | N-((1S,2S)-1-((R)-4-(benzylsulfony...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-23-13-26(18-27(14-23)35(44)41-11-6-9-30(41)21-47-2)34(43)39-31(17-25-15-28(36)19-29(37)16-25)33(42)32-20-40(12-10-38-32)48(45,46)22-24-7-4-3-5-8-24/h3-5,7-8,13-16,18-19,30-33,38,42H,6,9-12,17,20-22H2,1-2H3,(H,39,43)/t30-,31+,32-,33+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317027
PNG
(CHEMBL1097321 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14-26(20-27)34(43)39-31(19-25-17-28(36)21-29(37)18-25)33(42)32-22-41(13-10-38-32)47(45,46)30-9-7-8-23(3)16-30/h7-9,14-18,20-21,31-33,38,42H,5-6,10-13,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317056
PNG
(CHEMBL1097349 | N-((1S,2S)-1-((R)-4-(3-chloropheny...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H39ClF2N4O6S/c1-21-11-23(16-24(12-21)34(44)41-9-4-6-28(41)20-47-2)33(43)39-30(15-22-13-26(36)18-27(37)14-22)32(42)31-19-40(10-8-38-31)48(45,46)29-7-3-5-25(35)17-29/h3,5,7,11-14,16-18,28,30-32,38,42H,4,6,8-10,15,19-20H2,1-2H3,(H,39,43)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317055
PNG
(CHEMBL1097348 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H40F2N4O6S/c1-22-13-24(18-25(14-22)34(43)40-11-6-7-28(40)21-46-2)33(42)38-30(17-23-15-26(35)19-27(36)16-23)32(41)31-20-39(12-10-37-31)47(44,45)29-8-4-3-5-9-29/h3-5,8-9,13-16,18-19,28,30-32,37,41H,6-7,10-12,17,20-21H2,1-2H3,(H,38,42)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317052
PNG
(CHEMBL1097346 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H39F2N5O6S2/c1-5-34-25-15-22(16-26(18-25)37(3)45(4,41)42)31(40)36-28(14-21-12-23(32)17-24(33)13-21)30(39)29-19-38(10-9-35-29)46(43,44)27-8-6-7-20(2)11-27/h6-8,11-13,15-18,28-30,34-35,39H,5,9-10,14,19H2,1-4H3,(H,36,40)/t28-,29+,30-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317051
PNG
(CHEMBL1097345 | N-[(1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H41F2N5O6S2/c1-3-36-27-17-24(18-28(20-27)40-10-4-5-12-47(40,43)44)33(42)38-30(16-23-14-25(34)19-26(35)15-23)32(41)31-21-39(11-9-37-31)48(45,46)29-8-6-7-22(2)13-29/h6-8,13-15,17-20,30-32,36-37,41H,3-5,9-12,16,21H2,1-2H3,(H,38,42)/t30-,31+,32-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317050
PNG
(1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H45F2N5O7S2/c1-26-9-8-12-35(17-26)56(53,54)46-15-13-43-37(25-46)38(48)36(20-28-18-32(41)24-33(42)19-28)45-40(50)31-21-30(39(49)44-27(2)29-10-4-3-5-11-29)22-34(23-31)47-14-6-7-16-55(47,51)52/h3-5,8-12,17-19,21-24,27,36-38,43,48H,6-7,13-16,20,25H2,1-2H3,(H,44,49)(H,45,50)/t27-,36+,37-,38+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373639
PNG
(CHEMBL428423)
Show SMILES CN(C1CCN(CC1)S(C)(=O)=O)C(=O)NC1CCN(CC1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H28Cl2N4O3S/c1-23(17-5-9-25(10-6-17)29(2,27)28)19(26)22-16-3-7-24(8-4-16)18-12-14(20)11-15(21)13-18/h11-13,16-17H,3-10H2,1-2H3,(H,22,26)
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85812
PNG
(Des-AA11-18[Cys7,21,D-Lys9 (Ac), D-His26, Pro34]-N...)
Show InChI InChI=1S/C163H252N48O45S2/c1-13-83(7)127(153(250)200-112(72-123(166)220)142(239)194-108(66-82(5)6)144(241)206-128(84(8)14-2)154(251)207-129(87(11)214)155(252)191-105(32-22-60-181-163(174)175)158(255)209-62-24-34-120(209)149(246)189-102(31-21-59-180-162(172)173)134(231)192-106(130(167)227)68-90-39-47-95(217)48-40-90)205-145(242)110(70-92-43-51-97(219)52-44-92)196-141(238)111(71-93-75-176-80-182-93)197-136(233)101(30-20-58-179-161(170)171)186-139(236)107(65-81(3)4)193-132(229)86(10)184-146(243)115(76-212)201-148(245)117(78-257)203-140(237)109(69-91-41-49-96(218)50-42-91)195-135(232)100(29-19-57-178-160(168)169)185-131(228)85(9)183-138(235)113(73-125(223)224)198-137(234)103(53-54-124(221)222)187-133(230)99(27-16-18-56-177-88(12)215)188-150(247)121-35-26-64-211(121)159(256)118(79-258)204-143(240)114(74-126(225)226)199-151(248)122-36-25-63-210(122)157(254)104(28-15-17-55-164)190-147(244)116(77-213)202-152(249)119-33-23-61-208(119)156(253)98(165)67-89-37-45-94(216)46-38-89/h37-52,75,80-87,98-122,127-129,212-214,216-219,257-258H,13-36,53-74,76-79,164-165H2,1-12H3,(H2,166,220)(H2,167,227)(H,176,182)(H,177,215)(H,183,235)(H,184,243)(H,185,228)(H,186,236)(H,187,230)(H,188,247)(H,189,246)(H,190,244)(H,191,252)(H,192,231)(H,193,229)(H,194,239)(H,195,232)(H,196,238)(H,197,233)(H,198,234)(H,199,248)(H,200,250)(H,201,245)(H,202,249)(H,203,237)(H,204,240)(H,205,242)(H,206,241)(H,207,251)(H,221,222)(H,223,224)(H,225,226)(H4,168,169,178)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t83-,84-,85-,86-,87+,98-,99?,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,127-,128-,129-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373624
PNG
(CHEMBL255353)
Show SMILES CN(C1CCN(CC1)S(C)(=O)=O)C(=O)N[C@H]1CC[C@@H](CC1)c1cc(F)cc(F)c1 |wU:15.15,wD:18.22,(28.66,-44.4,;28.66,-45.94,;29.99,-46.71,;29.98,-48.24,;31.3,-49.01,;32.64,-48.25,;32.65,-46.7,;31.31,-45.93,;33.97,-49.02,;35.3,-49.79,;33.2,-50.35,;34.75,-47.69,;27.32,-46.71,;27.32,-48.25,;25.99,-45.94,;24.66,-46.71,;24.66,-48.24,;23.32,-49.01,;21.99,-48.24,;21.99,-46.69,;23.32,-45.93,;20.65,-49,;19.32,-48.22,;17.98,-48.98,;16.65,-48.21,;17.98,-50.53,;19.32,-51.3,;19.32,-52.84,;20.65,-50.53,)|
Show InChI InChI=1S/C20H29F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h11-14,18-19H,3-10H2,1-2H3,(H,23,26)/t14-,18-
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1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,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-,148-,149-,150-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r|
Show InChI InChI=1/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50108680
PNG
(CHEMBL3596517)
Show SMILES COc1cccc2c3nc(CN4CCN(C[C@H]4C)c4sc(C)nc4C)nn3c(N)nc12 |r|
Show InChI InChI=1/C21H26N8OS/c1-12-10-28(20-13(2)23-14(3)31-20)9-8-27(12)11-17-24-19-15-6-5-7-16(30-4)18(15)25-21(22)29(19)26-17/h5-7,12H,8-11H2,1-4H3,(H2,22,25)/t12-/s2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human adenosine A2A receptor


Bioorg Med Chem Lett 25: 2958-62 (2015)


BindingDB Entry DOI: 10.7270/Q23F4RFG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM85808
PNG
(Des-AA11-18[Cys7,21,D-Lys9 (Ac)]-NPY)
Show InChI InChI=1S/C163H253N49O46S2/c1-13-82(7)127(154(253)202-112(71-123(167)222)144(243)196-108(65-81(5)6)146(245)208-128(83(8)14-2)155(254)209-129(86(11)215)156(255)192-102(31-22-60-182-163(175)176)134(233)189-103(51-53-122(166)221)138(237)187-100(29-20-58-180-161(171)172)135(234)194-106(130(168)229)67-89-37-45-94(218)46-38-89)207-147(246)110(69-91-41-49-96(220)50-42-91)198-143(242)111(70-92-74-177-79-183-92)199-137(236)101(30-21-59-181-162(173)174)188-141(240)107(64-80(3)4)195-132(231)85(10)185-148(247)115(75-213)203-150(249)117(77-259)205-142(241)109(68-90-39-47-95(219)48-40-90)197-136(235)99(28-19-57-179-160(169)170)186-131(230)84(9)184-140(239)113(72-125(225)226)200-139(238)104(52-54-124(223)224)190-133(232)98(26-16-18-56-178-87(12)216)191-151(250)120-33-25-63-212(120)159(258)118(78-260)206-145(244)114(73-126(227)228)201-152(251)121-34-24-62-211(121)158(257)105(27-15-17-55-164)193-149(248)116(76-214)204-153(252)119-32-23-61-210(119)157(256)97(165)66-88-35-43-93(217)44-36-88/h35-50,74,79-86,97-121,127-129,213-215,217-220,259-260H,13-34,51-73,75-78,164-165H2,1-12H3,(H2,166,221)(H2,167,222)(H2,168,229)(H,177,183)(H,178,216)(H,184,239)(H,185,247)(H,186,230)(H,187,237)(H,188,240)(H,189,233)(H,190,232)(H,191,250)(H,192,255)(H,193,248)(H,194,234)(H,195,231)(H,196,243)(H,197,235)(H,198,242)(H,199,236)(H,200,238)(H,201,251)(H,202,253)(H,203,249)(H,204,252)(H,205,241)(H,206,244)(H,207,246)(H,208,245)(H,209,254)(H,223,224)(H,225,226)(H,227,228)(H4,169,170,179)(H4,171,172,180)(H4,173,174,181)(H4,175,176,182)/t82-,83-,84-,85-,86+,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,127-,128-,129-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM85814
PNG
(Des-AA11-18[Cys7,21,D-Lys9 (Ac), D-His26]-NPY)
Show InChI InChI=1S/C163H253N49O46S2/c1-13-82(7)127(154(253)202-112(71-123(167)222)144(243)196-108(65-81(5)6)146(245)208-128(83(8)14-2)155(254)209-129(86(11)215)156(255)192-102(31-22-60-182-163(175)176)134(233)189-103(51-53-122(166)221)138(237)187-100(29-20-58-180-161(171)172)135(234)194-106(130(168)229)67-89-37-45-94(218)46-38-89)207-147(246)110(69-91-41-49-96(220)50-42-91)198-143(242)111(70-92-74-177-79-183-92)199-137(236)101(30-21-59-181-162(173)174)188-141(240)107(64-80(3)4)195-132(231)85(10)185-148(247)115(75-213)203-150(249)117(77-259)205-142(241)109(68-90-39-47-95(219)48-40-90)197-136(235)99(28-19-57-179-160(169)170)186-131(230)84(9)184-140(239)113(72-125(225)226)200-139(238)104(52-54-124(223)224)190-133(232)98(26-16-18-56-178-87(12)216)191-151(250)120-33-25-63-212(120)159(258)118(78-260)206-145(244)114(73-126(227)228)201-152(251)121-34-24-62-211(121)158(257)105(27-15-17-55-164)193-149(248)116(76-214)204-153(252)119-32-23-61-210(119)157(256)97(165)66-88-35-43-93(217)44-36-88/h35-50,74,79-86,97-121,127-129,213-215,217-220,259-260H,13-34,51-73,75-78,164-165H2,1-12H3,(H2,166,221)(H2,167,222)(H2,168,229)(H,177,183)(H,178,216)(H,184,239)(H,185,247)(H,186,230)(H,187,237)(H,188,240)(H,189,233)(H,190,232)(H,191,250)(H,192,255)(H,193,248)(H,194,234)(H,195,231)(H,196,243)(H,197,235)(H,198,242)(H,199,236)(H,200,238)(H,201,251)(H,202,253)(H,203,249)(H,204,252)(H,205,241)(H,206,244)(H,207,246)(H,208,245)(H,209,254)(H,223,224)(H,225,226)(H,227,228)(H4,169,170,179)(H4,171,172,180)(H4,173,174,181)(H4,175,176,182)/t82-,83-,84-,85-,86+,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,127-,128-,129-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,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-,148-,149-,150-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373625
PNG
(CHEMBL403918)
Show SMILES CCC(=O)N1CCC(CC1)N(C)C(=O)N[C@H]1CC[C@@H](CC1)c1cc(F)cc(F)c1 |wU:15.15,wD:18.22,(36.07,-39.93,;34.73,-39.16,;33.4,-39.92,;33.39,-41.46,;32.07,-39.15,;30.73,-39.91,;29.4,-39.14,;29.42,-37.61,;30.74,-36.83,;32.07,-37.6,;28.08,-36.84,;28.08,-35.3,;26.75,-37.61,;26.75,-39.15,;25.41,-36.84,;24.08,-37.61,;24.08,-39.14,;22.74,-39.91,;21.41,-39.14,;21.42,-37.59,;22.75,-36.83,;20.07,-39.9,;20.07,-41.43,;18.74,-42.2,;18.74,-43.74,;17.4,-41.43,;17.41,-39.88,;16.08,-39.11,;18.74,-39.12,)|
Show InChI InChI=1S/C22H31F2N3O2/c1-3-21(28)27-10-8-20(9-11-27)26(2)22(29)25-19-6-4-15(5-7-19)16-12-17(23)14-18(24)13-16/h12-15,19-20H,3-11H2,1-2H3,(H,25,29)/t15-,19-
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25|
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373626
PNG
(CHEMBL257940)
Show SMILES CN(C1CCN(CC1)C(C)=O)C(=O)N[C@H]1CC[C@@H](CC1)c1cc(F)cc(F)c1 |wU:14.14,wD:17.21,(3.32,-35.53,;3.32,-37.07,;4.66,-37.84,;4.65,-39.37,;5.97,-40.14,;7.31,-39.38,;7.31,-37.84,;5.98,-37.06,;8.64,-40.15,;9.98,-39.39,;8.64,-41.69,;1.99,-37.84,;1.99,-39.38,;.66,-37.07,;-.68,-37.84,;-.67,-39.38,;-2.01,-40.14,;-3.35,-39.37,;-3.34,-37.83,;-2.01,-37.06,;-4.68,-40.13,;-4.69,-41.67,;-6.02,-42.43,;-6.02,-43.97,;-7.36,-41.66,;-7.35,-40.12,;-8.68,-39.34,;-6.01,-39.35,)|
Show InChI InChI=1S/C21H29F2N3O2/c1-14(27)26-9-7-20(8-10-26)25(2)21(28)24-19-5-3-15(4-6-19)16-11-17(22)13-18(23)12-16/h11-13,15,19-20H,3-10H2,1-2H3,(H,24,28)/t15-,19-
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1.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317057
PNG
(CHEMBL1097350 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C33H39F2N5O6S/c1-21-12-23(17-24(13-21)33(43)40-10-5-6-27(40)20-46-2)32(42)38-28(16-22-14-25(34)18-26(35)15-22)31(41)29-19-39(11-9-36-29)47(44,45)30-7-3-4-8-37-30/h3-4,7-8,12-15,17-18,27-29,31,36,41H,5-6,9-11,16,19-20H2,1-2H3,(H,38,42)/t27-,28+,29-,31+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50271627
PNG
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E


Bioorg Med Chem Lett 18: 3236-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85810
PNG
([D-His26]-NPY)
Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,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-,148-,149-,150-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50185366
PNG
(CHEMBL2371911 | CHEMBL436499 | Sub[-Trp-Arg-Nva-Ar...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:3.3,18.18,75.79,68.71,43.45,101.106,32.35,wD:112.117,7.7,86.90,57.61,38.39,(13.8,-37.49,;13.73,-39.03,;15.03,-39.86,;14.95,-41.4,;13.59,-42.11,;12.29,-41.28,;12.35,-39.74,;10.92,-41.99,;10.85,-43.53,;12.15,-44.36,;12.08,-45.89,;13.39,-46.72,;13.31,-48.26,;11.94,-48.97,;14.61,-49.09,;9.62,-41.16,;8.26,-41.87,;8.19,-43.41,;6.96,-41.04,;7.03,-39.5,;8.39,-38.79,;9.78,-39.46,;10.85,-38.35,;10.14,-36.98,;10.66,-35.53,;9.67,-34.34,;8.15,-34.59,;7.62,-36.04,;8.6,-37.24,;5.58,-41.75,;4.22,-41.06,;4.14,-39.53,;2.94,-41.89,;3.02,-43.41,;1.58,-41.19,;1.51,-39.66,;.15,-38.97,;.07,-37.45,;-1.29,-36.75,;-2.57,-37.58,;-1.37,-35.23,;-.09,-34.4,;-2.73,-34.54,;-2.73,-32.99,;-4.07,-32.23,;-4.07,-30.69,;-2.85,-29.76,;-3.35,-28.3,;-4.89,-28.31,;-5.94,-27.17,;-7.45,-27.52,;-7.91,-28.99,;-6.87,-30.12,;-5.36,-29.79,;-1.4,-32.22,;-.06,-32.98,;-1.41,-30.68,;-.08,-29.9,;1.26,-30.66,;2.59,-29.89,;3.93,-30.65,;5.26,-29.87,;6.6,-30.64,;6.61,-32.18,;7.93,-29.87,;-.08,-28.36,;-1.42,-27.6,;1.25,-27.58,;1.24,-26.05,;-.1,-25.27,;-1.43,-26.05,;-2.76,-25.29,;2.57,-25.26,;3.91,-26.03,;2.57,-23.72,;1.23,-22.96,;-.1,-23.73,;-1.44,-22.97,;-2.77,-23.75,;-4.11,-22.98,;-5.43,-23.77,;-5.43,-25.3,;-6.78,-22.99,;1.22,-21.42,;2.55,-20.64,;-.11,-20.67,;-.12,-19.11,;1.22,-18.34,;1.21,-16.79,;-.01,-16.09,;-.02,-14.7,;1.19,-14,;1.19,-12.45,;2.41,-14.68,;2.41,-16.09,;-1.46,-18.34,;-1.46,-16.79,;-2.79,-19.13,;16.26,-42.22,;16.19,-43.76,;17.62,-41.51,;17.69,-39.97,;16.39,-39.15,;16.46,-37.61,;15.16,-36.78,;15.23,-35.24,;13.93,-34.41,;12.56,-35.12,;14,-32.87,;19.06,-39.26,;20.36,-40.09,;19.12,-37.72,;20.5,-37.01,;21.79,-37.84,;23.16,-37.14,;23.22,-35.74,;24.47,-35.09,;25.64,-35.85,;27.01,-35.13,;25.59,-37.25,;24.34,-37.89,;20.57,-35.48,;21.93,-34.76,;19.26,-34.65,)|
Show InChI InChI=1S/C82H122N28O14/c1-3-15-57(71(117)103-61(25-13-37-97-81(91)92)75(121)107-63(67(85)113)39-45-27-31-49(111)32-28-45)101-73(119)59(23-11-35-95-79(87)88)105-77(123)65(41-47-43-99-55-21-9-5-17-51(47)55)109-69(115)53(83)19-7-8-20-54(84)70(116)110-66(42-48-44-100-56-22-10-6-18-52(48)56)78(124)106-60(24-12-36-96-80(89)90)74(120)102-58(16-4-2)72(118)104-62(26-14-38-98-82(93)94)76(122)108-64(68(86)114)40-46-29-33-50(112)34-30-46/h5-6,9-10,17-18,21-22,27-34,43-44,53-54,57-66,99-100,111-112H,3-4,7-8,11-16,19-20,23-26,35-42,83-84H2,1-2H3,(H2,85,113)(H2,86,114)(H,101,119)(H,102,120)(H,103,117)(H,104,118)(H,105,123)(H,106,124)(H,107,121)(H,108,122)(H,109,115)(H,110,116)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t53?,54?,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50373622
PNG
(CHEMBL255147)
Show SMILES CCCC(=O)N1CCC(CC1)N(C)C(=O)N[C@H]1CC[C@@H](CC1)c1cc(F)cc(F)c1 |wU:16.16,wD:19.23,(12.07,-14.83,;12.08,-13.29,;13.41,-12.52,;13.42,-10.98,;14.76,-10.22,;12.09,-10.21,;10.75,-10.97,;9.43,-10.2,;9.44,-8.67,;10.76,-7.89,;12.09,-8.67,;8.11,-7.9,;8.11,-6.36,;6.77,-8.67,;6.77,-10.21,;5.44,-7.9,;4.11,-8.67,;4.11,-10.21,;2.77,-10.97,;1.44,-10.2,;1.44,-8.66,;2.77,-7.89,;.1,-10.96,;-1.23,-10.18,;-2.57,-10.95,;-3.9,-10.17,;-2.57,-12.49,;-1.23,-13.26,;-1.23,-14.8,;.1,-12.49,)|
Show InChI InChI=1S/C23H33F2N3O2/c1-3-4-22(29)28-11-9-21(10-12-28)27(2)23(30)26-20-7-5-16(6-8-20)17-13-18(24)15-19(25)14-17/h13-16,20-21H,3-12H2,1-2H3,(H,26,30)/t16-,20-
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125]PYY from human chimeric NPY Y5 receptor expressed in CHOK1 cells


Bioorg Med Chem Lett 18: 1146-50 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.132
BindingDB Entry DOI: 10.7270/Q27D2W1W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398684
PNG
(CHEMBL2178146)
Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1cccc(F)c1)c1cc(cs1)-c1ccc(F)c(c1)C#N |r,c:3|
Show InChI InChI=1S/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19-,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317059
PNG
(CHEMBL1097352 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cn(C)cn1 |r|
Show InChI InChI=1S/C32H40F2N6O6S/c1-20-9-22(14-23(10-20)32(43)40-7-4-5-26(40)18-46-3)31(42)37-27(13-21-11-24(33)15-25(34)12-21)30(41)28-16-39(8-6-35-28)47(44,45)29-17-38(2)19-36-29/h9-12,14-15,17,19,26-28,30,35,41H,4-8,13,16,18H2,1-3H3,(H,37,42)/t26-,27+,28-,30+/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398678
PNG
(CHEMBL2178152)
Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1 |r,c:27|
Show InChI InChI=1S/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9331-45 (2012)


Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM85814
PNG
(Des-AA11-18[Cys7,21,D-Lys9 (Ac), D-His26]-NPY)
Show InChI InChI=1S/C163H253N49O46S2/c1-13-82(7)127(154(253)202-112(71-123(167)222)144(243)196-108(65-81(5)6)146(245)208-128(83(8)14-2)155(254)209-129(86(11)215)156(255)192-102(31-22-60-182-163(175)176)134(233)189-103(51-53-122(166)221)138(237)187-100(29-20-58-180-161(171)172)135(234)194-106(130(168)229)67-89-37-45-94(218)46-38-89)207-147(246)110(69-91-41-49-96(220)50-42-91)198-143(242)111(70-92-74-177-79-183-92)199-137(236)101(30-21-59-181-162(173)174)188-141(240)107(64-80(3)4)195-132(231)85(10)185-148(247)115(75-213)203-150(249)117(77-259)205-142(241)109(68-90-39-47-95(219)48-40-90)197-136(235)99(28-19-57-179-160(169)170)186-131(230)84(9)184-140(239)113(72-125(225)226)200-139(238)104(52-54-124(223)224)190-133(232)98(26-16-18-56-178-87(12)216)191-151(250)120-33-25-63-212(120)159(258)118(78-260)206-145(244)114(73-126(227)228)201-152(251)121-34-24-62-211(121)158(257)105(27-15-17-55-164)193-149(248)116(76-214)204-153(252)119-32-23-61-210(119)157(256)97(165)66-88-35-43-93(217)44-36-88/h35-50,74,79-86,97-121,127-129,213-215,217-220,259-260H,13-34,51-73,75-78,164-165H2,1-12H3,(H2,166,221)(H2,167,222)(H2,168,229)(H,177,183)(H,178,216)(H,184,239)(H,185,247)(H,186,230)(H,187,237)(H,188,240)(H,189,233)(H,190,232)(H,191,250)(H,192,255)(H,193,248)(H,194,234)(H,195,231)(H,196,243)(H,197,235)(H,198,242)(H,199,236)(H,200,238)(H,201,251)(H,202,253)(H,203,249)(H,204,252)(H,205,241)(H,206,244)(H,207,246)(H,208,245)(H,209,254)(H,223,224)(H,225,226)(H,227,228)(H4,169,170,179)(H4,171,172,180)(H4,173,174,181)(H4,175,176,182)/t82-,83-,84-,85-,86+,97-,98?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,127-,128-,129-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 60: 534-40 (2001)


BindingDB Entry DOI: 10.7270/Q2BC3X35
More data for this
Ligand-Target Pair
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