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Compile Data Set for Download or QSAR

Found 319 hits with Last Name = 'renner' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pro-neuropeptide Y


(RAT)
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(RAT)
BDBM82300
PNG
(CAS_59763-91-6 | NSC_41735 | PP, rat)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)N)C(C)O)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C195H298N58O57S/c1-17-96(8)151(182(302)243-135(88-145(200)266)177(297)249-155(103(15)257)186(306)241-130(81-95(6)7)175(295)248-154(102(14)256)184(304)234-125(31-22-73-217-195(210)211)188(308)252-76-25-34-140(252)179(299)230-118(30-21-72-216-194(208)209)161(281)235-127(156(201)276)82-104-36-46-110(258)47-37-104)245-176(296)133(85-107-42-52-113(261)53-43-107)238-162(282)117(29-20-71-215-193(206)207)225-160(280)116(28-19-70-214-192(204)205)226-170(290)128(79-93(2)3)236-166(286)121(58-64-144(199)265)232-183(303)153(101(13)255)247-168(288)123(60-66-148(270)271)229-172(292)132(84-106-40-50-112(260)51-41-106)237-165(285)119(56-62-142(197)263)223-157(277)98(10)220-159(279)115(27-18-69-213-191(202)203)224-163(283)120(57-63-143(198)264)227-164(284)122(59-65-147(268)269)228-173(293)134(87-109-90-212-92-219-109)242-185(305)152(100(12)254)246-158(278)99(11)221-169(289)131(83-105-38-48-111(259)49-39-105)239-174(294)136(89-150(274)275)222-146(267)91-218-178(298)138-32-23-75-251(138)190(310)137(86-108-44-54-114(262)55-45-108)244-167(287)124(68-78-311-16)231-180(300)141-35-26-77-253(141)189(309)126(61-67-149(272)273)233-171(291)129(80-94(4)5)240-181(301)139-33-24-74-250(139)187(307)97(9)196/h36-55,90,92-103,115-141,151-155,254-262H,17-35,56-89,91,196H2,1-16H3,(H2,197,263)(H2,198,264)(H2,199,265)(H2,200,266)(H2,201,276)(H,212,219)(H,218,298)(H,220,279)(H,221,289)(H,222,267)(H,223,277)(H,224,283)(H,225,280)(H,226,290)(H,227,284)(H,228,293)(H,229,292)(H,230,299)(H,231,300)(H,232,303)(H,233,291)(H,234,304)(H,235,281)(H,236,286)(H,237,285)(H,238,282)(H,239,294)(H,240,301)(H,241,306)(H,242,305)(H,243,302)(H,244,287)(H,245,296)(H,246,278)(H,247,288)(H,248,295)(H,249,297)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H4,202,203,213)(H4,204,205,214)(H4,206,207,215)(H4,208,209,216)(H4,210,211,217)/p+4/t96?,97?,98-,99-,100?,101?,102+,103?,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-,151-,152-,153-,154-,155-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.90n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
2n/an/an/an/an/an/an/an/a



Institut für Molekulare Physiologie

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERalpha ligand binding domain expressed in Escherichia coli BL21 (DE3)


Nat Chem Biol 5: 585-92 (2009)


Article DOI: 10.1038/nchembio.188
BindingDB Entry DOI: 10.7270/Q2MP53F2
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(Homo sapiens (Human))
BDBM82297
PNG
(CAS_59763-91-6 | PP, BOVINE)
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]-[#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/C186H289N53O54S2/c1-21-92(10)144(176(287)229-126(85-138(191)249)165(276)215-116(65-76-295-20)160(271)223-122(79-90(6)7)168(279)233-145(99(17)240)177(288)219-117(34-25-69-204-186(199)200)179(290)236-71-28-37-132(236)171(282)216-111(33-24-68-203-185(197)198)155(266)220-119(147(192)258)80-101-40-48-105(242)49-41-101)232-169(280)124(82-103-44-52-107(244)53-45-103)226-156(267)110(32-23-67-202-184(195)196)211-154(265)109(31-22-66-201-183(193)194)212-163(274)120(77-88(2)3)224-166(277)127(86-141(254)255)221-150(261)95(13)205-148(259)94(12)207-161(272)123(81-102-42-50-106(243)51-43-102)225-159(270)112(56-60-135(188)246)210-149(260)96(14)206-153(264)115(64-75-294-19)214-157(268)113(57-61-136(189)247)213-158(269)114(58-62-139(250)251)217-172(283)133-38-30-74-239(133)182(293)146(100(18)241)234-152(263)98(16)208-162(273)125(84-137(190)248)227-167(278)128(87-142(256)257)222-151(262)97(15)209-170(281)130-35-27-73-238(130)181(292)129(83-104-46-54-108(245)55-47-104)230-175(286)143(91(8)9)231-174(285)134-39-29-72-237(134)180(291)118(59-63-140(252)253)218-164(275)121(78-89(4)5)228-173(284)131-36-26-70-235(131)178(289)93(11)187/h40-55,88-100,109-134,143-146,240-245H,21-39,56-87,187H2,1-20H3,(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,258)(H,205,259)(H,206,264)(H,207,272)(H,208,273)(H,209,281)(H,210,260)(H,211,265)(H,212,274)(H,213,269)(H,214,268)(H,215,276)(H,216,282)(H,217,283)(H,218,275)(H,219,288)(H,220,266)(H,221,261)(H,222,262)(H,223,271)(H,224,277)(H,225,270)(H,226,267)(H,227,278)(H,228,284)(H,229,287)(H,230,286)(H,231,285)(H,232,280)(H,233,279)(H,234,263)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)(H4,199,200,204)/p+2/t92?,93?,94-,95-,96-,97?,98-,99+,100?,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-,134-,143-,144-,145-,146-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(Homo sapiens (Human))
BDBM82299
PNG
(PYY Pro34, Human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)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)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C193H293N53O58/c1-17-100(12)154(240-180(292)142-37-25-73-243(142)186(298)116(195)81-105-39-49-111(250)50-40-105)183(295)223-124(29-18-19-67-194)187(299)244-74-27-36-141(244)179(291)221-121(60-64-149(260)261)158(270)215-103(15)185(297)242-72-24-34-139(242)177(289)211-91-146(257)216-120(59-63-148(258)259)162(274)235-136(89-152(266)267)166(278)214-102(14)157(269)238-147(93-248)304(303)246-76-28-38-143(246)181(293)222-123(62-66-151(264)265)163(275)219-122(61-65-150(262)263)164(276)225-127(78-96(4)5)168(280)233-134(87-144(196)255)173(285)218-117(30-20-68-207-190(198)199)159(271)229-131(83-107-43-53-113(252)54-44-107)171(283)230-130(82-106-41-51-112(251)52-42-106)165(277)213-101(13)156(268)237-138(92-247)176(288)228-126(77-95(2)3)167(279)217-118(31-21-69-208-191(200)201)160(272)232-133(86-110-90-206-94-212-110)172(284)231-132(84-108-45-55-114(253)56-46-108)170(282)226-128(79-97(6)7)169(281)234-135(88-145(197)256)174(286)227-129(80-98(8)9)175(287)239-153(99(10)11)182(294)241-155(104(16)249)184(296)224-125(33-23-71-210-193(204)205)188(300)245-75-26-35-140(245)178(290)220-119(32-22-70-209-192(202)203)161(273)236-137(189(301)302)85-109-47-57-115(254)58-48-109/h39-58,90,94-104,116-143,147,153-155,247-254H,17-38,59-89,91-93,194-195H2,1-16H3,(H2,196,255)(H2,197,256)(H,206,212)(H,211,289)(H,213,277)(H,214,278)(H,215,270)(H,216,257)(H,217,279)(H,218,285)(H,219,275)(H,220,290)(H,221,291)(H,222,293)(H,223,295)(H,224,296)(H,225,276)(H,226,282)(H,227,286)(H,228,288)(H,229,271)(H,230,283)(H,231,284)(H,232,272)(H,233,280)(H,234,281)(H,235,274)(H,236,273)(H,237,268)(H,238,269)(H,239,287)(H,240,292)(H,241,294)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,301,302)(H4,198,199,207)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)/t100?,101-,102-,103-,104+,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-,142-,143-,147+,153-,154-,155-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(RAT)
BDBM82299
PNG
(PYY Pro34, Human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)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)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C193H293N53O58/c1-17-100(12)154(240-180(292)142-37-25-73-243(142)186(298)116(195)81-105-39-49-111(250)50-40-105)183(295)223-124(29-18-19-67-194)187(299)244-74-27-36-141(244)179(291)221-121(60-64-149(260)261)158(270)215-103(15)185(297)242-72-24-34-139(242)177(289)211-91-146(257)216-120(59-63-148(258)259)162(274)235-136(89-152(266)267)166(278)214-102(14)157(269)238-147(93-248)304(303)246-76-28-38-143(246)181(293)222-123(62-66-151(264)265)163(275)219-122(61-65-150(262)263)164(276)225-127(78-96(4)5)168(280)233-134(87-144(196)255)173(285)218-117(30-20-68-207-190(198)199)159(271)229-131(83-107-43-53-113(252)54-44-107)171(283)230-130(82-106-41-51-112(251)52-42-106)165(277)213-101(13)156(268)237-138(92-247)176(288)228-126(77-95(2)3)167(279)217-118(31-21-69-208-191(200)201)160(272)232-133(86-110-90-206-94-212-110)172(284)231-132(84-108-45-55-114(253)56-46-108)170(282)226-128(79-97(6)7)169(281)234-135(88-145(197)256)174(286)227-129(80-98(8)9)175(287)239-153(99(10)11)182(294)241-155(104(16)249)184(296)224-125(33-23-71-210-193(204)205)188(300)245-75-26-35-140(245)178(290)220-119(32-22-70-209-192(202)203)161(273)236-137(189(301)302)85-109-47-57-115(254)58-48-109/h39-58,90,94-104,116-143,147,153-155,247-254H,17-38,59-89,91-93,194-195H2,1-16H3,(H2,196,255)(H2,197,256)(H,206,212)(H,211,289)(H,213,277)(H,214,278)(H,215,270)(H,216,257)(H,217,279)(H,218,285)(H,219,275)(H,220,290)(H,221,291)(H,222,293)(H,223,295)(H,224,296)(H,225,276)(H,226,282)(H,227,286)(H,228,288)(H,229,271)(H,230,283)(H,231,284)(H,232,272)(H,233,280)(H,234,281)(H,235,274)(H,236,273)(H,237,268)(H,238,269)(H,239,287)(H,240,292)(H,241,294)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,301,302)(H4,198,199,207)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)/t100?,101-,102-,103-,104+,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-,142-,143-,147+,153-,154-,155-/m0/s1
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7.40n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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12n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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12n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296674
PNG
((E)-1-Adamantan-1-yl-3-quinolin-3-yl-propenone | C...)
Show SMILES O=C(\C=C\c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 |THB:19:18:15:21.20.22,19:20:17.18.23:15,1:14:17:21.19.20,22:20:17:23.14.15,22:14:17:21.19.20|
Show InChI InChI=1S/C22H23NO/c24-21(22-11-16-7-17(12-22)9-18(8-16)13-22)6-5-15-10-19-3-1-2-4-20(19)23-14-15/h1-6,10,14,16-18H,7-9,11-13H2/b6-5+
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21n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296665
PNG
(Adamantan-1-yl-[2-(6-morpholin-4-yl-2-pyridin-3-yl...)
Show SMILES O=C(C1CC1c1ccc(nc1)N1CCOCC1)C12CC3CC(CC(C3)C1)C2 |THB:1:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1S/C23H30N2O2/c26-22(23-11-15-7-16(12-23)9-17(8-15)13-23)20-10-19(20)18-1-2-21(24-14-18)25-3-5-27-6-4-25/h1-2,14-17,19-20H,3-13H2
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24n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231755
PNG
(6,6-dimethyl-2-phenylethynyl-7,8-dihydro-6H-quinol...)
Show SMILES CC1(C)CCc2nc(ccc2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C19H17NO/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
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51n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252005
PNG
(2-(3-Benzoylamino-phenyl)-2-oxoethyl ethyl trithio...)
Show SMILES CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1
Show InChI InChI=1S/C18H17NO2S3/c1-2-23-18(22)24-12-16(20)14-9-6-10-15(11-14)19-17(21)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,19,21)
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110n/an/an/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot


J Med Chem 51: 3985-4001 (2008)


Article DOI: 10.1021/jm800093c
BindingDB Entry DOI: 10.7270/Q29886S0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM50296665
PNG
(Adamantan-1-yl-[2-(6-morpholin-4-yl-2-pyridin-3-yl...)
Show SMILES O=C(C1CC1c1ccc(nc1)N1CCOCC1)C12CC3CC(CC(C3)C1)C2 |THB:1:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1S/C23H30N2O2/c26-22(23-11-15-7-16(12-23)9-17(8-15)13-23)20-10-19(20)18-1-2-21(24-14-18)25-3-5-27-6-4-25/h1-2,14-17,19-20H,3-13H2
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110n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Binding affinity to human GluR1 by FLIPR assay


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296677
PNG
(Adamantan-1-yl-(2-quinolin-3-yl-cyclopropyl)-metha...)
Show SMILES O=C(C1CC1c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 |THB:20:19:16:22.21.23,20:21:18.19.24:16,1:15:18:22.20.21,23:21:18:24.15.16,23:15:18:22.20.21|
Show InChI InChI=1S/C23H25NO/c25-22(23-10-14-5-15(11-23)7-16(6-14)12-23)20-9-19(20)18-8-17-3-1-2-4-21(17)24-13-18/h1-4,8,13-16,19-20H,5-7,9-12H2
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137n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231728
PNG
(5-methoxy-2-phenylethynyl-5,6,7,8-tetrahydro-quino...)
Show SMILES COC1CCCc2nc(ccc12)C#Cc1ccccc1 |w:2.1|
Show InChI InChI=1S/C18H17NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-9H2,1H3
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139n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(Homo sapiens (Human))
BDBM82300
PNG
(CAS_59763-91-6 | NSC_41735 | PP, rat)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)N)C(C)O)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C195H298N58O57S/c1-17-96(8)151(182(302)243-135(88-145(200)266)177(297)249-155(103(15)257)186(306)241-130(81-95(6)7)175(295)248-154(102(14)256)184(304)234-125(31-22-73-217-195(210)211)188(308)252-76-25-34-140(252)179(299)230-118(30-21-72-216-194(208)209)161(281)235-127(156(201)276)82-104-36-46-110(258)47-37-104)245-176(296)133(85-107-42-52-113(261)53-43-107)238-162(282)117(29-20-71-215-193(206)207)225-160(280)116(28-19-70-214-192(204)205)226-170(290)128(79-93(2)3)236-166(286)121(58-64-144(199)265)232-183(303)153(101(13)255)247-168(288)123(60-66-148(270)271)229-172(292)132(84-106-40-50-112(260)51-41-106)237-165(285)119(56-62-142(197)263)223-157(277)98(10)220-159(279)115(27-18-69-213-191(202)203)224-163(283)120(57-63-143(198)264)227-164(284)122(59-65-147(268)269)228-173(293)134(87-109-90-212-92-219-109)242-185(305)152(100(12)254)246-158(278)99(11)221-169(289)131(83-105-38-48-111(259)49-39-105)239-174(294)136(89-150(274)275)222-146(267)91-218-178(298)138-32-23-75-251(138)190(310)137(86-108-44-54-114(262)55-45-108)244-167(287)124(68-78-311-16)231-180(300)141-35-26-77-253(141)189(309)126(61-67-149(272)273)233-171(291)129(80-94(4)5)240-181(301)139-33-24-74-250(139)187(307)97(9)196/h36-55,90,92-103,115-141,151-155,254-262H,17-35,56-89,91,196H2,1-16H3,(H2,197,263)(H2,198,264)(H2,199,265)(H2,200,266)(H2,201,276)(H,212,219)(H,218,298)(H,220,279)(H,221,289)(H,222,267)(H,223,277)(H,224,283)(H,225,280)(H,226,290)(H,227,284)(H,228,293)(H,229,292)(H,230,299)(H,231,300)(H,232,303)(H,233,291)(H,234,304)(H,235,281)(H,236,286)(H,237,285)(H,238,282)(H,239,294)(H,240,301)(H,241,306)(H,242,305)(H,243,302)(H,244,287)(H,245,296)(H,246,278)(H,247,288)(H,248,295)(H,249,297)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H4,202,203,213)(H4,204,205,214)(H4,206,207,215)(H4,208,209,216)(H4,210,211,217)/p+4/t96?,97?,98-,99-,100?,101?,102+,103?,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-,151-,152-,153-,154-,155-/m0/s1
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139n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252371
PNG
(CHEMBL520279 | Ethyl 2-oxo-2-[1-(phenyl-sulfonyl)-...)
Show SMILES CCSC(=S)SCC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H15NO3S4/c1-2-21-15(20)22-11-14(17)12-8-9-16(10-12)23(18,19)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
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140n/an/an/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot


J Med Chem 51: 3985-4001 (2008)


Article DOI: 10.1021/jm800093c
BindingDB Entry DOI: 10.7270/Q29886S0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231738
PNG
(7,7-dimethyl-2-pyridin-2-ylethynyl-7,8-dihydro-6H-...)
Show SMILES CC1(C)CC(=O)c2ccc(nc2C1)C#Cc1ccccn1
Show InChI InChI=1S/C18H16N2O/c1-18(2)11-16-15(17(21)12-18)9-8-14(20-16)7-6-13-5-3-4-10-19-13/h3-5,8-10H,11-12H2,1-2H3
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210n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296676
PNG
((E)-1-Adamantan-1-yl-3-(4-methoxy-3-methyl-phenyl)...)
Show SMILES COc1ncc(\C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1C |THB:8:10:13:17.15.16,15:14:11:17.16.18,15:16:13.14.19:11,18:16:13:19.10.11,18:10:13:17.15.16|
Show InChI InChI=1S/C20H25NO2/c1-13-5-14(12-21-19(13)23-2)3-4-18(22)20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,12,15-17H,6-11H2,1-2H3/b4-3+
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294n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296679
PNG
(Adamantan-1-yl-[2-(6-methoxy-pyridin-3-yl)-cyclopr...)
Show SMILES COc1ccc(cn1)C1CC1C(=O)C12CC3CC(CC(C3)C1)C2 |THB:11:13:16:20.18.19,18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
Show InChI InChI=1S/C20H25NO2/c1-23-18-3-2-15(11-21-18)16-7-17(16)19(22)20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,11-14,16-17H,4-10H2,1H3
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304n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50252319
PNG
(CHEMBL479602 | Ethyl 2-oxo-2-{5-[(2-Phenoxy-ethylc...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1
Show InChI InChI=1S/C19H21NO3S4/c1-2-25-19(24)26-13-16(21)17-9-8-15(27-17)12-18(22)20-10-11-23-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3,(H,20,22)
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460n/an/an/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot


J Med Chem 51: 3985-4001 (2008)


Article DOI: 10.1021/jm800093c
BindingDB Entry DOI: 10.7270/Q29886S0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296675
PNG
((E)-1-Adamantan-1-yl-3-(2,3-dihydro-benzo[1,4]diox...)
Show SMILES O=C(\C=C\c1cnc2OCCOc2c1)C12CC3CC(CC(C3)C1)C2 |THB:1:14:17:21.19.20,19:18:15:21.20.22,19:20:17.18.23:15,22:20:17:23.14.15,22:14:17:21.19.20|
Show InChI InChI=1S/C20H23NO3/c22-18(20-9-14-5-15(10-20)7-16(6-14)11-20)2-1-13-8-17-19(21-12-13)24-4-3-23-17/h1-2,8,12,14-16H,3-7,9-11H2/b2-1+
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641n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231741
PNG
(2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one | CH...)
Show SMILES O=C1CCCc2nc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C17H13NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12H,4,7-8H2
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800n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296674
PNG
((E)-1-Adamantan-1-yl-3-quinolin-3-yl-propenone | C...)
Show SMILES O=C(\C=C\c1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 |THB:19:18:15:21.20.22,19:20:17.18.23:15,1:14:17:21.19.20,22:20:17:23.14.15,22:14:17:21.19.20|
Show InChI InChI=1S/C22H23NO/c24-21(22-11-16-7-17(12-22)9-18(8-16)13-22)6-5-15-10-19-3-1-2-4-20(19)23-14-15/h1-6,10,14,16-18H,7-9,11-13H2/b6-5+
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807n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(Homo sapiens (Human))
BDBM82279
PNG
(CAS_118997-30-1 | PYY, human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)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/C193H294N54O59/c1-17-99(12)154(242-181(295)141-35-25-73-245(141)187(301)115(195)80-104-37-47-110(251)48-38-104)184(298)226-125(28-18-19-67-194)188(302)246-74-26-34-140(246)180(294)223-122(59-64-149(262)263)158(272)216-102(15)186(300)244-72-24-33-139(244)179(293)212-90-146(259)217-120(58-63-148(260)261)163(277)237-136(88-152(268)269)168(282)215-101(14)157(271)240-147(92-249)306(305)247-75-27-36-142(247)182(296)224-124(61-66-151(266)267)165(279)222-123(60-65-150(264)265)166(280)227-127(77-95(4)5)170(284)235-134(86-144(197)257)175(289)220-116(29-20-68-208-190(199)200)160(274)231-131(82-106-41-51-112(253)52-42-106)173(287)232-130(81-105-39-49-111(252)50-40-105)167(281)214-100(13)156(270)239-138(91-248)178(292)230-126(76-94(2)3)169(283)219-117(30-21-69-209-191(201)202)161(275)234-133(85-109-89-207-93-213-109)174(288)233-132(83-107-43-53-113(254)54-44-107)172(286)228-128(78-96(6)7)171(285)236-135(87-145(198)258)176(290)229-129(79-97(8)9)177(291)241-153(98(10)11)183(297)243-155(103(16)250)185(299)225-119(32-23-71-211-193(205)206)159(273)221-121(57-62-143(196)256)164(278)218-118(31-22-70-210-192(203)204)162(276)238-137(189(303)304)84-108-45-55-114(255)56-46-108/h37-56,89,93-103,115-142,147,153-155,248-255H,17-36,57-88,90-92,194-195H2,1-16H3,(H2,196,256)(H2,197,257)(H2,198,258)(H,207,213)(H,212,293)(H,214,281)(H,215,282)(H,216,272)(H,217,259)(H,218,278)(H,219,283)(H,220,289)(H,221,273)(H,222,279)(H,223,294)(H,224,296)(H,225,299)(H,226,298)(H,227,280)(H,228,286)(H,229,290)(H,230,292)(H,231,274)(H,232,287)(H,233,288)(H,234,275)(H,235,284)(H,236,285)(H,237,277)(H,238,276)(H,239,270)(H,240,271)(H,241,291)(H,242,295)(H,243,297)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,303,304)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t99?,100-,101-,102-,103+,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-,142-,147+,153-,154-,155-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(RAT)
BDBM82279
PNG
(CAS_118997-30-1 | PYY, human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)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/C193H294N54O59/c1-17-99(12)154(242-181(295)141-35-25-73-245(141)187(301)115(195)80-104-37-47-110(251)48-38-104)184(298)226-125(28-18-19-67-194)188(302)246-74-26-34-140(246)180(294)223-122(59-64-149(262)263)158(272)216-102(15)186(300)244-72-24-33-139(244)179(293)212-90-146(259)217-120(58-63-148(260)261)163(277)237-136(88-152(268)269)168(282)215-101(14)157(271)240-147(92-249)306(305)247-75-27-36-142(247)182(296)224-124(61-66-151(266)267)165(279)222-123(60-65-150(264)265)166(280)227-127(77-95(4)5)170(284)235-134(86-144(197)257)175(289)220-116(29-20-68-208-190(199)200)160(274)231-131(82-106-41-51-112(253)52-42-106)173(287)232-130(81-105-39-49-111(252)50-40-105)167(281)214-100(13)156(270)239-138(91-248)178(292)230-126(76-94(2)3)169(283)219-117(30-21-69-209-191(201)202)161(275)234-133(85-109-89-207-93-213-109)174(288)233-132(83-107-43-53-113(254)54-44-107)172(286)228-128(78-96(6)7)171(285)236-135(87-145(198)258)176(290)229-129(79-97(8)9)177(291)241-153(98(10)11)183(297)243-155(103(16)250)185(299)225-119(32-23-71-211-193(205)206)159(273)221-121(57-62-143(196)256)164(278)218-118(31-22-70-210-192(203)204)162(276)238-137(189(303)304)84-108-45-55-114(255)56-46-108/h37-56,89,93-103,115-142,147,153-155,248-255H,17-36,57-88,90-92,194-195H2,1-16H3,(H2,196,256)(H2,197,257)(H2,198,258)(H,207,213)(H,212,293)(H,214,281)(H,215,282)(H,216,272)(H,217,259)(H,218,278)(H,219,283)(H,220,289)(H,221,273)(H,222,279)(H,223,294)(H,224,296)(H,225,299)(H,226,298)(H,227,280)(H,228,286)(H,229,290)(H,230,292)(H,231,274)(H,232,287)(H,233,288)(H,234,275)(H,235,284)(H,236,285)(H,237,277)(H,238,276)(H,239,270)(H,240,271)(H,241,291)(H,242,295)(H,243,297)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,303,304)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t99?,100-,101-,102-,103+,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-,142-,147+,153-,154-,155-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Pro-neuropeptide Y


(RAT)
BDBM50015490
PNG
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=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](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)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(N)=O
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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1.00E+3n/an/an/an/an/an/an/an/a



Amgen

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 93: 4661-5 (1996)


Article DOI: 10.1073/pnas.93.10.4661
BindingDB Entry DOI: 10.7270/Q22B8WJN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231751
PNG
(6-phenylethynyl-nicotinic acid methyl ester | CHEM...)
Show SMILES COC(=O)c1ccc(nc1)C#Cc1ccccc1
Show InChI InChI=1S/C15H11NO2/c1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,1H3
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1.40E+3n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231753
PNG
(2-phenylethynyl-5,6,7,8-tetrahydro-quinoline | CHE...)
Show SMILES C1CCc2nc(ccc2C1)C#Cc1ccccc1
Show InChI InChI=1S/C17H15N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-3,6-7,11,13H,4-5,8-9H2
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1.50E+3n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231721
PNG
(2-pyridin-2-ylethynyl-7,8-dihydro-6H-quinolin-5-on...)
Show SMILES O=C1CCCc2nc(ccc12)C#Cc1ccccn1
Show InChI InChI=1S/C16H12N2O/c19-16-6-3-5-15-14(16)10-9-13(18-15)8-7-12-4-1-2-11-17-12/h1-2,4,9-11H,3,5-6H2
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2.36E+3n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231747
PNG
((R)-2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-...)
Show SMILES O[C@@H]1CCCc2nc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C17H15NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,17,19H,4,7-8H2/t17-/m1/s1
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4.71E+3n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296676
PNG
((E)-1-Adamantan-1-yl-3-(4-methoxy-3-methyl-phenyl)...)
Show SMILES COc1ncc(\C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1C |THB:8:10:13:17.15.16,15:14:11:17.16.18,15:16:13.14.19:11,18:16:13:19.10.11,18:10:13:17.15.16|
Show InChI InChI=1S/C20H25NO2/c1-13-5-14(12-21-19(13)23-2)3-4-18(22)20-9-15-6-16(10-20)8-17(7-15)11-20/h3-5,12,15-17H,6-11H2,1-2H3/b4-3+
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5.15E+3n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296673
PNG
((E)-4,4-Dimethyl-1-quinolin-3-yl-pent-1-en-3-one |...)
Show SMILES CC(C)(C)C(=O)\C=C\c1cnc2ccccc2c1
Show InChI InChI=1S/C16H17NO/c1-16(2,3)15(18)9-8-12-10-13-6-4-5-7-14(13)17-11-12/h4-11H,1-3H3/b9-8+
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5.23E+3n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296675
PNG
((E)-1-Adamantan-1-yl-3-(2,3-dihydro-benzo[1,4]diox...)
Show SMILES O=C(\C=C\c1cnc2OCCOc2c1)C12CC3CC(CC(C3)C1)C2 |THB:1:14:17:21.19.20,19:18:15:21.20.22,19:20:17.18.23:15,22:20:17:23.14.15,22:14:17:21.19.20|
Show InChI InChI=1S/C20H23NO3/c22-18(20-9-14-5-15(10-20)7-16(6-14)11-20)2-1-13-8-17-19(21-12-13)24-4-3-23-17/h1-2,8,12,14-16H,3-7,9-11H2/b2-1+
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6.23E+3n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50217137
PNG
(CHEMBL388710 | Ethyl 2-(4-Methylphenyl)-2-oxoethyl...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H14OS3/c1-3-15-12(14)16-8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
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7.00E+3n/an/an/an/an/an/an/an/a



Altana Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in HeLa cells


Bioorg Med Chem Lett 17: 4746-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.063
BindingDB Entry DOI: 10.7270/Q26H4H45
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50217137
PNG
(CHEMBL388710 | Ethyl 2-(4-Methylphenyl)-2-oxoethyl...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H14OS3/c1-3-15-12(14)16-8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
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7.00E+3n/an/an/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burk plot


J Med Chem 51: 3985-4001 (2008)


Article DOI: 10.1021/jm800093c
BindingDB Entry DOI: 10.7270/Q29886S0
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296678
PNG
(Adamantan-1-yl-(2-pyridin-3-yl-cyclopropyl)-methan...)
Show SMILES O=C(C1CC1c1cccnc1)C12CC3CC(CC(C3)C1)C2 |THB:1:11:14:18.16.17,16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
Show InChI InChI=1S/C19H23NO/c21-18(17-7-16(17)15-2-1-3-20-11-15)19-8-12-4-13(9-19)6-14(5-12)10-19/h1-3,11-14,16-17H,4-10H2
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7.04E+3n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231719
PNG
(2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol |...)
Show SMILES OC1CCCc2nc(ccc12)C#Cc1ccccc1 |w:1.0|
Show InChI InChI=1S/C17H15NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,17,19H,4,7-8H2
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7.60E+3n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296668
PNG
(3-(2-chloro-6-methylquinolin-3-yl)-1-phenylprop-2-...)
Show SMILES Cc1ccc2nc(Cl)c(\C=C\C(=O)c3ccccc3)cc2c1
Show InChI InChI=1S/C19H14ClNO/c1-13-7-9-17-16(11-13)12-15(19(20)21-17)8-10-18(22)14-5-3-2-4-6-14/h2-12H,1H3/b10-8+
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9.18E+3n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50231759
PNG
((S)-2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-...)
Show SMILES O[C@H]1CCCc2nc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C17H15NO/c19-17-8-4-7-16-15(17)12-11-14(18-16)10-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,17,19H,4,7-8H2/t17-/m0/s1
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9.28E+3n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from rat mGluR5


J Med Chem 51: 634-47 (2008)


Article DOI: 10.1021/jm0611298
BindingDB Entry DOI: 10.7270/Q2QC04B2
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296666
PNG
(3-(2-chloro-6-methylquinolin-3-yl)-1-(thiophen-2-y...)
Show SMILES Cc1ccc2nc(Cl)c(\C=C\C(=O)c3cccs3)cc2c1
Show InChI InChI=1S/C17H12ClNOS/c1-11-4-6-14-13(9-11)10-12(17(18)19-14)5-7-15(20)16-3-2-8-21-16/h2-10H,1H3/b7-5+
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9.93E+3n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296669
PNG
(3-(2-chloro-7-methylquinolin-3-yl)-1-(thiophen-2-y...)
Show SMILES Cc1ccc2cc(\C=C\C(=O)c3cccs3)c(Cl)nc2c1
Show InChI InChI=1S/C17H12ClNOS/c1-11-4-5-12-10-13(17(18)19-14(12)9-11)6-7-15(20)16-3-2-8-21-16/h2-10H,1H3/b7-6+
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1.72E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296679
PNG
(Adamantan-1-yl-[2-(6-methoxy-pyridin-3-yl)-cyclopr...)
Show SMILES COc1ccc(cn1)C1CC1C(=O)C12CC3CC(CC(C3)C1)C2 |THB:11:13:16:20.18.19,18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
Show InChI InChI=1S/C20H25NO2/c1-23-18-3-2-15(11-21-18)16-7-17(16)19(22)20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,11-14,16-17H,4-10H2,1H3
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1.84E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296678
PNG
(Adamantan-1-yl-(2-pyridin-3-yl-cyclopropyl)-methan...)
Show SMILES O=C(C1CC1c1cccnc1)C12CC3CC(CC(C3)C1)C2 |THB:1:11:14:18.16.17,16:15:12:18.17.19,16:17:14.15.20:12,19:17:14:20.11.12,19:11:14:18.16.17|
Show InChI InChI=1S/C19H23NO/c21-18(17-7-16(17)15-2-1-3-20-11-15)19-8-12-4-13(9-19)6-14(5-12)10-19/h1-3,11-14,16-17H,4-10H2
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2.29E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296665
PNG
(Adamantan-1-yl-[2-(6-morpholin-4-yl-2-pyridin-3-yl...)
Show SMILES O=C(C1CC1c1ccc(nc1)N1CCOCC1)C12CC3CC(CC(C3)C1)C2 |THB:1:17:20:24.22.23,22:21:18:24.23.25,22:23:20.21.26:18,25:23:20:26.17.18,25:17:20:24.22.23|
Show InChI InChI=1S/C23H30N2O2/c26-22(23-11-15-7-16(12-23)9-17(8-15)13-23)20-10-19(20)18-1-2-21(24-14-18)25-3-5-27-6-4-25/h1-2,14-17,19-20H,3-13H2
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2.78E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50296673
PNG
((E)-4,4-Dimethyl-1-quinolin-3-yl-pent-1-en-3-one |...)
Show SMILES CC(C)(C)C(=O)\C=C\c1cnc2ccccc2c1
Show InChI InChI=1S/C16H17NO/c1-16(2,3)15(18)9-8-12-10-13-6-4-5-7-14(13)17-11-12/h4-11H,1-3H3/b9-8+
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3.06E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296700
PNG
(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-phenylbu...)
Show SMILES CC(CC(=O)c1ccc2OCCOc2c1)c1ccccc1
Show InChI InChI=1S/C18H18O3/c1-13(14-5-3-2-4-6-14)11-16(19)15-7-8-17-18(12-15)21-10-9-20-17/h2-8,12-13H,9-11H2,1H3
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3.62E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296681
PNG
(4-acetylphenyl 4-butylcyclohexanecarboxylate | CHE...)
Show SMILES CCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C(C)=O |(37.89,-30.99,;36.55,-30.24,;35.23,-31.03,;33.88,-30.27,;32.56,-31.06,;32.58,-32.61,;31.25,-33.4,;29.91,-32.64,;29.89,-31.09,;31.22,-30.31,;28.58,-33.42,;27.24,-32.66,;28.59,-34.96,;27.26,-35.74,;25.93,-34.97,;24.61,-35.75,;24.62,-37.29,;25.97,-38.05,;27.29,-37.27,;23.29,-38.08,;23.31,-39.62,;21.95,-37.32,)|
Show InChI InChI=1S/C19H26O3/c1-3-4-5-15-6-8-17(9-7-15)19(21)22-18-12-10-16(11-13-18)14(2)20/h10-13,15,17H,3-9H2,1-2H3
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>4.00E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(RAT)
BDBM50296664
PNG
(3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methoxyphe...)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cc2ccc(C)cc2nc1Cl
Show InChI InChI=1S/C20H16ClNO2/c1-13-3-4-15-12-16(20(21)22-18(15)11-13)7-10-19(23)14-5-8-17(24-2)9-6-14/h3-12H,1-2H3/b10-7+
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>4.00E+4n/an/an/an/an/an/an/an/a



Merz Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs b...


Bioorg Med Chem 17: 5708-15 (2009)


Article DOI: 10.1016/j.bmc.2009.05.072
BindingDB Entry DOI: 10.7270/Q2416X30
More data for this
Ligand-Target Pair
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