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Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'brenner' 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
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB

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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
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27493
PNG
(2-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-1,...)
Show SMILES Cc1nc[nH]c1C1CCN(CC1)c1nc2cccc3C(=O)CCn1c23
Show InChI InChI=1S/C19H21N5O/c1-12-17(21-11-20-12)13-5-8-23(9-6-13)19-22-15-4-2-3-14-16(25)7-10-24(19)18(14)15/h2-4,11,13H,5-10H2,1H3,(H,20,21)
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n/an/a 4.40n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27494
PNG
(2-[4-(pyridin-2-yl)phenyl]-1,3-diazatricyclo[6.3.1...)
Show SMILES O=C1CCn2c(nc3cccc1c23)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C21H15N3O/c25-19-11-13-24-20-16(19)4-3-6-18(20)23-21(24)15-9-7-14(8-10-15)17-5-1-2-12-22-17/h1-10,12H,11,13H2
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n/an/a 15.4n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50251857
PNG
(CHEMBL481297 | N-Ethyl S-2-(4-acetamidophenyl)-2-o...)
Show SMILES CCNC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C13H16N2O2S2/c1-3-14-13(18)19-8-12(17)10-4-6-11(7-5-10)15-9(2)16/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16)
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n/an/a 18n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 19n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 19n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27493
PNG
(2-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-1,...)
Show SMILES Cc1nc[nH]c1C1CCN(CC1)c1nc2cccc3C(=O)CCn1c23
Show InChI InChI=1S/C19H21N5O/c1-12-17(21-11-20-12)13-5-8-23(9-6-13)19-22-15-4-2-3-14-16(25)7-10-24(19)18(14)15/h2-4,11,13H,5-10H2,1H3,(H,20,21)
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n/an/a 20n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27498
PNG
(10-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13...)
Show SMILES Nc1ccc2C(=O)NC(=O)c3cccc1c23
Show InChI InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
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n/an/a 22n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252671
PNG
(2-(4-Acetamidophenyl)-2-oxoethyl dithiopropionate ...)
Show SMILES CCCC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C14H17NO2S2/c1-3-4-14(18)19-9-13(17)11-5-7-12(8-6-11)15-10(2)16/h5-8H,3-4,9H2,1-2H3,(H,15,16)
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n/an/a 23n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27494
PNG
(2-[4-(pyridin-2-yl)phenyl]-1,3-diazatricyclo[6.3.1...)
Show SMILES O=C1CCn2c(nc3cccc1c23)-c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C21H15N3O/c25-19-11-13-24-20-16(19)4-3-6-18(20)23-21(24)15-9-7-14(8-10-15)17-5-1-2-12-22-17/h1-10,12H,11,13H2
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n/an/a 28n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27498
PNG
(10-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13...)
Show SMILES Nc1ccc2C(=O)NC(=O)c3cccc1c23
Show InChI InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
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n/an/a 32n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 33n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells


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
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252056
PNG
(CHEMBL519134 | Ethyl 2-oxo-2-{3-[(pyridine-3-carbo...)
Show SMILES CCSC(=S)SCC(=O)c1cccc(NC(=O)c2cccnc2)c1
Show InChI InChI=1S/C17H16N2O2S3/c1-2-23-17(22)24-11-15(20)12-5-3-7-14(9-12)19-16(21)13-6-4-8-18-10-13/h3-10H,2,11H2,1H3,(H,19,21)
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n/an/a 38n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252321
PNG
(2-(5-(5-Amino-pyrid-2-yl)-thieno-2-yl)-2-oxoethyl ...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(s1)-c1ccc(N)cn1
Show InChI InChI=1S/C14H14N2OS4/c1-2-19-14(18)20-8-11(17)13-6-5-12(21-13)10-4-3-9(15)7-16-10/h3-7H,2,8,15H2,1H3
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n/an/a 43n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252208
PNG
(2-(5-Benzylcarbamoyl-thiophen-2-yl)-2-oxoethyl eth...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(s1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H17NO2S4/c1-2-22-17(21)23-11-13(19)14-8-9-15(24-14)16(20)18-10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,18,20)
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n/an/a 44n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27496
PNG
((4Z)-4-[(1-methyl-1H-pyrrol-2-yl)methylidene]-1,2,...)
Show SMILES Cn1cccc1\C=C1/C(=O)NC(=O)c2ccccc12
Show InChI InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
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n/an/a 45n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Mus musculus (Mouse))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 62n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
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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n/an/a 65n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27499
PNG
(1,11b-dihydro-[2H]benzopyrano[4,3,2-de]isoquinolin...)
Show SMILES O=C1NCC2c3ccccc3Oc3cccc1c23
Show InChI InChI=1S/C15H11NO2/c17-15-10-5-3-7-13-14(10)11(8-16-15)9-4-1-2-6-12(9)18-13/h1-7,11H,8H2,(H,16,17)
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n/an/a 83n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27500
PNG
(5,6-dihydrophenanthridin-6-one | 5H-Phenanthridin-...)
Show SMILES O=c1[nH]c2ccccc2c2ccccc12
Show InChI InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)
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n/an/a 85n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252058
PNG
(CHEMBL482096 | Ethyl 2-oxo-2-{3-[(quinoline-3-carb...)
Show SMILES CCSC(=S)SCC(=O)c1cccc(NC(=O)c2cnc3ccccc3c2)c1
Show InChI InChI=1S/C21H18N2O2S3/c1-2-27-21(26)28-13-19(24)15-7-5-8-17(11-15)23-20(25)16-10-14-6-3-4-9-18(14)22-12-16/h3-12H,2,13H2,1H3,(H,23,25)
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n/an/a 89n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50251856
PNG
(CHEMBL481136 | O-Ethyl S-2-(4-Acetamido-phenyl)-2-...)
Show SMILES CCOC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C13H15NO3S2/c1-3-17-13(18)19-8-12(16)10-4-6-11(7-5-10)14-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,15)
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n/an/a 90n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252620
PNG
(CHEMBL487615 | N-Ethyl S-2-(4-Methoxy-phenyl)-2-ox...)
Show SMILES CCNC(=S)SCC(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C12H15NO2S2/c1-3-13-12(16)17-8-11(14)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,16)
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n/an/a 94n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252562
PNG
(2-[4-(2-Acetylamino-ethyl)-phenyl]-2-oxoethyl ethy...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(CCNC(C)=O)cc1
Show InChI InChI=1S/C15H19NO2S3/c1-3-20-15(19)21-10-14(18)13-6-4-12(5-7-13)8-9-16-11(2)17/h4-7H,3,8-10H2,1-2H3,(H,16,17)
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n/an/a 102n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252007
PNG
(2-(3-Benzenesulfonylamino-phenyl)-2-oxoethyl ethyl...)
Show SMILES CCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C17H17NO3S4/c1-2-23-17(22)24-12-16(19)13-7-6-8-14(11-13)18-25(20,21)15-9-4-3-5-10-15/h3-11,18H,2,12H2,1H3
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n/an/a 104n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252618
PNG
(2-(4-Methoxyphenyl)-2-oxoethyl Dithiobutyrate | CH...)
Show SMILES CCCC(=S)SCC(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C13H16O2S2/c1-3-4-13(16)17-9-12(14)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252318
PNG
(CHEMBL479601 | ethyl 2-(5-(2-(4-methoxyphenylamino...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(CC(=O)Nc2ccc(OC)cc2)s1
Show InChI InChI=1S/C18H19NO3S4/c1-3-24-18(23)25-11-15(20)16-9-8-14(26-16)10-17(21)19-12-4-6-13(22-2)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,19,21)
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n/an/a 116n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252372
PNG
(CHEMBL482075 | Ethyl 2-oxo-2-{4-[(quinoline-3-carb...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(NC(=O)c2cnc3ccccc3c2)cc1
Show InChI InChI=1S/C21H18N2O2S3/c1-2-27-21(26)28-13-19(24)14-7-9-17(10-8-14)23-20(25)16-11-15-5-3-4-6-18(15)22-12-16/h3-12H,2,13H2,1H3,(H,23,25)
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n/an/a 119n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252667
PNG
(CHEMBL471044 | N-Ethyl S-2-(4-methoxy-phenyl)-2-ox...)
Show SMILES CCNC(=O)SCC(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C12H15NO3S/c1-3-13-12(15)17-8-11(14)9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15)
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n/an/a 132n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252247
PNG
(CHEMBL517997 | Ethyl 2-oxo-2-[5-((S)-1-phenyl-ethy...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(s1)C(=O)N[C@@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C18H19NO2S4/c1-3-23-18(22)24-11-14(20)15-9-10-16(25-15)17(21)19-12(2)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,19,21)/t12-/m0/s1
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n/an/a 135n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50251857
PNG
(CHEMBL481297 | N-Ethyl S-2-(4-acetamidophenyl)-2-o...)
Show SMILES CCNC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C13H16N2O2S2/c1-3-14-13(18)19-8-12(17)10-4-6-11(7-5-10)15-9(2)16/h4-7H,3,8H2,1-2H3,(H,14,18)(H,15,16)
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n/an/a 141n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells


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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27501
PNG
(1,5-dihydroxyisoquinoline | CHEMBL338314 | ISQ | i...)
Show SMILES Oc1cccc2c1cc[nH]c2=O
Show InChI InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)
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n/an/a 151n/an/an/an/a7.822



University of Konstanz



Assay Description
The enzymatic reaction of the recombinant PARP was quantified by SPA. Radioactivity incorporated from [3H]NAD+ into PAR, and then being captured by P...


Mol Pharmacol 74: 1587-98 (2008)


Article DOI: 10.1124/mol.108.048751
BindingDB Entry DOI: 10.7270/Q2M61HKG
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50252671
PNG
(2-(4-Acetamidophenyl)-2-oxoethyl dithiopropionate ...)
Show SMILES CCCC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C14H17NO2S2/c1-3-4-14(18)19-9-13(17)11-5-7-12(8-6-11)15-10(2)16/h5-8H,3-4,9H2,1-2H3,(H,15,16)
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n/an/a 164n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC1 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252248
PNG
(CHEMBL510856 | Ethyl 2-oxo-2-[5-((R)-1-Phenyl-ethy...)
Show SMILES CCCSC(=S)SCC(=O)c1ccc(s1)C(=O)N[C@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C19H21NO2S4/c1-3-11-24-19(23)25-12-15(21)16-9-10-17(26-16)18(22)20-13(2)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3,(H,20,22)/t13-/m1/s1
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n/an/a 165n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252006
PNG
(CHEMBL482280 | Ethyl 2-oxo-2{-[(1-phenyl-methanoyl...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C18H17NO2S3/c1-2-23-18(22)24-12-16(20)13-8-10-15(11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,21)
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n/an/a 175n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50252317
PNG
(2-[5-(4-Methoxy-benzylcarbamoyl-methyl)-thiophen-2...)
Show SMILES CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccc(OC)cc2)s1
Show InChI InChI=1S/C19H21NO3S4/c1-3-25-19(24)26-12-16(21)17-9-8-15(27-17)10-18(22)20-11-13-4-6-14(23-2)7-5-13/h4-9H,3,10-12H2,1-2H3,(H,20,22)
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n/an/a 175n/an/an/an/an/an/a



Nycomed GmbH

Curated by ChEMBL


Assay Description
Inhibition of recombinant HDAC6 (unknown origin) expressed in HEK293 cells


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
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