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Compile Data Set for Download or QSAR

Found 372 hits from Chinese Academy of Medical Sciences & Peking Union Medical College   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1


(Homo sapiens (Human))
BDBM50381013
PNG
(CHEMBL2017129)
Show SMILES Oc1c(cc(cc1[N+]([O-])=O)-c1cc(F)cc(c1O)[N+]([O-])=O)C(=O)C1CCc2ccccc12
Show InChI InChI=1/C22H15FN2O7/c23-13-9-16(21(27)19(10-13)25(31)32)12-7-17(22(28)18(8-12)24(29)30)20(26)15-6-5-11-3-1-2-4-14(11)15/h1-4,7-10,15,27-28H,5-6H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of human Pin1


Bioorg Med Chem 20: 2992-9 (2012)


Article DOI: 10.1016/j.bmc.2012.03.005
BindingDB Entry DOI: 10.7270/Q2CC11Q1
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109354
PNG
(CHEMBL3600949)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C185H291N55O58/c1-23-87(10)143(238-155(271)99(22)213-157(273)110(41-32-70-200-182(192)193)221-176(292)129(81-142(260)261)236-174(290)127(79-102-83-205-108-39-29-27-37-105(102)108)233-154(270)97(20)211-159(275)117(52-62-135(246)247)219-156(272)106(187)78-101-82-204-107-38-28-26-36-104(101)107)178(294)215-98(21)151(267)218-120(55-65-138(252)253)169(285)234-126(77-100-45-47-103(241)48-46-100)172(288)214-92(15)148(264)206-93(16)149(265)216-113(44-35-73-203-185(198)199)171(287)239-144(88(11)24-2)180(296)230-119(54-64-137(250)251)161(277)212-96(19)153(269)232-125(75-85(6)7)177(293)240-145(89(12)25-3)179(295)229-111(42-33-71-201-183(194)195)158(274)209-90(13)146(262)207-94(17)150(266)217-114(49-59-131(188)242)164(280)226-122(57-67-140(256)257)168(284)224-115(50-60-132(189)243)165(281)223-116(51-61-133(190)244)166(282)227-121(56-66-139(254)255)167(283)220-109(40-30-31-69-186)163(279)235-128(80-134(191)245)175(291)228-118(53-63-136(248)249)160(276)210-91(14)147(263)208-95(18)152(268)231-124(74-84(4)5)173(289)222-112(43-34-72-202-184(196)197)162(278)225-123(58-68-141(258)259)170(286)237-130(181(297)298)76-86(8)9/h26-29,36-39,45-48,82-99,106,109-130,143-145,204-205,241H,23-25,30-35,40-44,49-81,186-187H2,1-22H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,245)(H,206,264)(H,207,262)(H,208,263)(H,209,274)(H,210,276)(H,211,275)(H,212,277)(H,213,273)(H,214,288)(H,215,294)(H,216,265)(H,217,266)(H,218,267)(H,219,272)(H,220,283)(H,221,292)(H,222,289)(H,223,281)(H,224,284)(H,225,278)(H,226,280)(H,227,282)(H,228,291)(H,229,295)(H,230,296)(H,231,268)(H,232,269)(H,233,270)(H,234,285)(H,235,279)(H,236,290)(H,237,286)(H,238,271)(H,239,287)(H,240,293)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,297,298)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.340n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109364
PNG
(CHEMBL529902)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C184H280N50O64S/c1-17-87(12)146(179(293)215-112(46-57-143(258)259)158(272)209-111(45-56-142(256)257)162(276)228-127(79-235)176(290)214-106(40-51-133(190)243)159(273)222-122(72-135(192)245)168(282)212-105(39-50-132(189)242)155(269)205-103(37-48-130(187)240)153(267)207-107(41-52-138(248)249)156(270)203-101(31-24-25-60-185)152(266)221-121(71-134(191)244)169(283)213-108(42-53-139(250)251)157(271)206-104(38-49-131(188)241)154(268)208-109(43-54-140(252)253)160(274)216-115(63-83(4)5)165(279)227-126(183(297)298)66-86(10)11)232-173(287)116(64-84(6)7)217-177(291)128(80-236)229-167(281)120(70-94-78-197-82-201-94)225-180(294)148(89(14)19-3)233-174(288)117(65-85(8)9)218-178(292)129(81-237)230-182(296)149(90(15)238)234-175(289)118(67-91-33-35-95(239)36-34-91)219-170(284)123(73-136(193)246)223-171(285)124(74-137(194)247)226-181(295)147(88(13)18-2)231-164(278)113(47-58-144(260)261)211-151(265)102(32-26-61-198-184(195)196)204-172(286)125(75-145(262)263)224-166(280)119(69-93-77-200-100-30-23-21-28-97(93)100)220-161(275)110(44-55-141(254)255)210-163(277)114(59-62-299-16)202-150(264)98(186)68-92-76-199-99-29-22-20-27-96(92)99/h20-23,27-30,33-36,76-78,82-90,98,101-129,146-149,199-200,235-239H,17-19,24-26,31-32,37-75,79-81,185-186H2,1-16H3,(H2,187,240)(H2,188,241)(H2,189,242)(H2,190,243)(H2,191,244)(H2,192,245)(H2,193,246)(H2,194,247)(H,197,201)(H,202,264)(H,203,270)(H,204,286)(H,205,269)(H,206,271)(H,207,267)(H,208,268)(H,209,272)(H,210,277)(H,211,265)(H,212,282)(H,213,283)(H,214,290)(H,215,293)(H,216,274)(H,217,291)(H,218,292)(H,219,284)(H,220,275)(H,221,266)(H,222,273)(H,223,285)(H,224,280)(H,225,294)(H,226,295)(H,227,279)(H,228,276)(H,229,281)(H,230,296)(H,231,278)(H,232,287)(H,233,288)(H,234,289)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,297,298)(H4,195,196,198)/t87-,88-,89-,90+,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,146-,147-,148-,149-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.350n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109363
PNG
(CHEMBL3600950)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C192H294N52O68S/c1-19-89(12)151(186(306)223-115(48-59-147(270)271)163(283)216-114(47-58-146(268)269)167(287)237-131(81-245)182(302)221-109(42-53-137(197)255)164(284)230-126(74-139(199)257)174(294)219-108(41-52-136(196)254)160(280)212-106(39-50-134(194)252)158(278)214-110(43-54-142(260)261)161(281)210-104(33-26-27-62-193)157(277)229-125(73-138(198)256)175(295)220-111(44-55-143(262)263)162(282)213-107(40-51-135(195)253)159(279)215-112(45-56-144(264)265)165(285)224-118(65-85(4)5)170(290)236-130(191(311)312)68-88(10)11)241-179(299)119(66-86(6)7)225-183(303)132(82-246)238-173(293)124(72-98-80-205-84-209-98)234-187(307)153(91(14)21-3)242-180(300)120(67-87(8)9)226-184(304)133(83-247)239-190(310)154(93(16)249)243-181(301)121(69-95-35-37-99(251)38-36-95)227-176(296)127(75-140(200)258)231-177(297)128(76-141(201)259)235-188(308)152(90(13)20-2)240-169(289)116(49-60-148(272)273)218-156(276)105(34-28-63-206-192(203)204)211-178(298)129(77-149(274)275)232-172(292)122(70-96-78-207-102-31-24-22-29-100(96)102)228-166(286)113(46-57-145(266)267)217-168(288)117(61-64-313-18)222-171(291)123(71-97-79-208-103-32-25-23-30-101(97)103)233-189(309)155(94(17)250)244-185(305)150(202)92(15)248/h22-25,29-32,35-38,78-80,84-94,104-133,150-155,207-208,245-251H,19-21,26-28,33-34,39-77,81-83,193,202H2,1-18H3,(H2,194,252)(H2,195,253)(H2,196,254)(H2,197,255)(H2,198,256)(H2,199,257)(H2,200,258)(H2,201,259)(H,205,209)(H,210,281)(H,211,298)(H,212,280)(H,213,282)(H,214,278)(H,215,279)(H,216,283)(H,217,288)(H,218,276)(H,219,294)(H,220,295)(H,221,302)(H,222,291)(H,223,306)(H,224,285)(H,225,303)(H,226,304)(H,227,296)(H,228,286)(H,229,277)(H,230,284)(H,231,297)(H,232,292)(H,233,309)(H,234,307)(H,235,308)(H,236,290)(H,237,287)(H,238,293)(H,239,310)(H,240,289)(H,241,299)(H,242,300)(H,243,301)(H,244,305)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,311,312)(H4,203,204,206)/t89-,90-,91-,92+,93+,94+,104-,105-,106-,107-,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-,150-,151-,152-,153-,154-,155-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.440n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109355
PNG
(CHEMBL428607)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C193H305N57O62/c1-25-89(10)148(247-161(283)101(22)221-162(284)113(43-34-72-208-190(200)201)228-182(304)133(83-146(272)273)244-180(302)130(80-105-84-212-110-40-30-28-38-108(105)110)241-160(282)99(20)219-165(287)120(54-64-139(258)259)235-179(301)131(81-106-85-213-111-41-31-29-39-109(106)111)245-188(310)151(103(24)252)250-184(306)147(199)102(23)251)185(307)223-100(21)157(279)226-123(57-67-142(264)265)174(296)242-129(79-104-47-49-107(253)50-48-104)177(299)222-94(15)154(276)214-95(16)155(277)224-116(46-37-75-211-193(206)207)176(298)248-149(90(11)26-2)187(309)238-122(56-66-141(262)263)166(288)220-98(19)159(281)240-128(77-87(6)7)183(305)249-150(91(12)27-3)186(308)237-114(44-35-73-209-191(202)203)163(285)217-92(13)152(274)215-96(17)156(278)225-117(51-61-135(195)254)169(291)233-125(59-69-144(268)269)173(295)231-118(52-62-136(196)255)170(292)230-119(53-63-137(197)256)171(293)234-124(58-68-143(266)267)172(294)227-112(42-32-33-71-194)168(290)243-132(82-138(198)257)181(303)236-121(55-65-140(260)261)164(286)218-93(14)153(275)216-97(18)158(280)239-127(76-86(4)5)178(300)229-115(45-36-74-210-192(204)205)167(289)232-126(60-70-145(270)271)175(297)246-134(189(311)312)78-88(8)9/h28-31,38-41,47-50,84-103,112-134,147-151,212-213,251-253H,25-27,32-37,42-46,51-83,194,199H2,1-24H3,(H2,195,254)(H2,196,255)(H2,197,256)(H2,198,257)(H,214,276)(H,215,274)(H,216,275)(H,217,285)(H,218,286)(H,219,287)(H,220,288)(H,221,284)(H,222,299)(H,223,307)(H,224,277)(H,225,278)(H,226,279)(H,227,294)(H,228,304)(H,229,300)(H,230,292)(H,231,295)(H,232,289)(H,233,291)(H,234,293)(H,235,301)(H,236,303)(H,237,308)(H,238,309)(H,239,280)(H,240,281)(H,241,282)(H,242,296)(H,243,290)(H,244,302)(H,245,310)(H,246,297)(H,247,283)(H,248,298)(H,249,305)(H,250,306)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)(H4,206,207,211)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-/m0/s1
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UniChem

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PubMed
n/an/a 0.840n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109358
PNG
(CHEMBL411406)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C194H307N57O61S/c1-25-91(10)149(248-162(283)103(22)222-164(285)115(43-34-73-209-191(201)202)229-184(305)135(85-148(272)273)245-182(303)132(82-106-86-213-112-40-30-28-38-109(106)112)242-161(282)101(20)220-167(288)122(54-64-141(258)259)236-181(302)133(83-107-87-214-113-41-31-29-39-110(107)113)246-189(310)152(104(23)252)251-163(284)111(196)71-77-313-24)186(307)224-102(21)158(279)227-125(57-67-144(264)265)176(297)243-131(81-105-47-49-108(253)50-48-105)179(300)223-96(15)155(276)215-97(16)156(277)225-118(46-37-76-212-194(207)208)178(299)249-150(92(11)26-2)188(309)239-124(56-66-143(262)263)168(289)221-100(19)160(281)241-130(79-89(6)7)185(306)250-151(93(12)27-3)187(308)238-116(44-35-74-210-192(203)204)165(286)218-94(13)153(274)216-98(17)157(278)226-119(51-61-137(197)254)171(292)234-127(59-69-146(268)269)175(296)232-120(52-62-138(198)255)172(293)231-121(53-63-139(199)256)173(294)235-126(58-68-145(266)267)174(295)228-114(42-32-33-72-195)170(291)244-134(84-140(200)257)183(304)237-123(55-65-142(260)261)166(287)219-95(14)154(275)217-99(18)159(280)240-129(78-88(4)5)180(301)230-117(45-36-75-211-193(205)206)169(290)233-128(60-70-147(270)271)177(298)247-136(190(311)312)80-90(8)9/h28-31,38-41,47-50,86-104,111,114-136,149-152,213-214,252-253H,25-27,32-37,42-46,51-85,195-196H2,1-24H3,(H2,197,254)(H2,198,255)(H2,199,256)(H2,200,257)(H,215,276)(H,216,274)(H,217,275)(H,218,286)(H,219,287)(H,220,288)(H,221,289)(H,222,285)(H,223,300)(H,224,307)(H,225,277)(H,226,278)(H,227,279)(H,228,295)(H,229,305)(H,230,301)(H,231,293)(H,232,296)(H,233,290)(H,234,292)(H,235,294)(H,236,302)(H,237,304)(H,238,308)(H,239,309)(H,240,280)(H,241,281)(H,242,282)(H,243,297)(H,244,291)(H,245,303)(H,246,310)(H,247,298)(H,248,283)(H,249,299)(H,250,306)(H,251,284)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)(H4,207,208,212)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,111-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,149-,150-,151-,152-/m0/s1
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PubMed
n/an/a 0.860n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268281
PNG
(CHEMBL4067999)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CCC2CC2)C1
Show InChI InChI=1/C24H26FN5O3/c25-21-19(27-22(31)17-8-10-29(14-17)9-7-15-5-6-15)11-16(12-26-21)13-30-20-4-2-1-3-18(20)23(32)28-24(30)33/h1-4,11-12,15,17H,5-10,13-14H2,(H,27,31)(H,28,32,33)/t17-/s2
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n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50458104
PNG
(CHEMBL4212711)
Show SMILES Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)cc2OCc2nc(C)c(C)nc2C)nc1C
Show InChI InChI=1S/C44H55N7O4/c1-27-29(3)49-38(31(5)47-27)25-54-41-20-19-33(24-42(41)55-26-39-32(6)48-28(2)30(4)50-39)23-40(52)44(53)46-22-14-8-7-13-21-45-43-34-15-9-11-17-36(34)51-37-18-12-10-16-35(37)43/h9,11,15,17,19-20,24,40,52H,7-8,10,12-14,16,18,21-23,25-26H2,1-6H3,(H,45,51)(H,46,53)
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n/an/a 1.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268281
PNG
(CHEMBL4067999)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CCC2CC2)C1
Show InChI InChI=1/C24H26FN5O3/c25-21-19(27-22(31)17-8-10-29(14-17)9-7-15-5-6-15)11-16(12-26-21)13-30-20-4-2-1-3-18(20)23(32)28-24(30)33/h1-4,11-12,15,17H,5-10,13-14H2,(H,27,31)(H,28,32,33)/t17-/s2
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n/an/a 1.40n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 2.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109361
PNG
(CHEMBL3600952)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1/C126H193N27O39S/c1-12-65(6)101(149-115(180)81(33-21-25-54-129)134-107(172)79(31-19-23-52-127)136-119(184)93(61-100(169)170)147-118(183)91(59-71-62-132-77-29-17-15-27-74(71)77)146-114(179)86(42-48-97(163)164)137-109(174)83(39-45-94(157)158)140-117(182)92(60-72-63-133-78-30-18-16-28-75(72)78)148-125(190)104(68(9)154)152-106(171)76(131)51-56-193-11)122(187)143-88(44-50-99(167)168)111(176)139-85(41-47-96(161)162)113(178)145-90(58-70-35-37-73(156)38-36-70)121(186)153-105(69(10)155)124(189)141-80(32-20-24-53-128)108(173)135-82(34-22-26-55-130)116(181)150-102(66(7)13-2)123(188)142-87(43-49-98(165)166)110(175)138-84(40-46-95(159)160)112(177)144-89(57-64(4)5)120(185)151-103(126(191)192)67(8)14-3/h15-18,27-30,35-38,62-69,76,79-93,101-105,132-133,154-156H,12-14,19-26,31-34,39-61,127-131H2,1-11H3,(H,134,172)(H,135,173)(H,136,184)(H,137,174)(H,138,175)(H,139,176)(H,140,182)(H,141,189)(H,142,188)(H,143,187)(H,144,177)(H,145,178)(H,146,179)(H,147,183)(H,148,190)(H,149,180)(H,150,181)(H,151,185)(H,152,171)(H,153,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t65-,66-,67-,68+,69+,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-,104-,105-/s2
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PubMed
n/an/a 2.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109362
PNG
(CHEMBL3600951)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=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]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1/C141H222N32O43S/c1-12-74(6)113(169-129(203)92(39-23-29-62-146)152-119(193)88(35-19-25-58-142)154-133(207)104(69-112(190)191)166-132(206)102(67-80-70-149-86-33-17-15-31-83(80)86)165-128(202)97(48-54-109(184)185)155-123(197)94(45-51-106(178)179)158-131(205)103(68-81-71-150-87-34-18-16-32-84(81)87)167-140(214)116(77(9)175)172-118(192)85(148)57-64-217-11)137(211)162-99(50-56-111(188)189)125(199)157-96(47-53-108(182)183)127(201)164-101(66-79-41-43-82(177)44-42-79)135(209)173-117(78(10)176)139(213)160-91(38-22-28-61-145)121(195)153-93(40-24-30-63-147)130(204)170-114(75(7)13-2)138(212)161-98(49-55-110(186)187)124(198)156-95(46-52-107(180)181)126(200)163-100(65-73(4)5)134(208)171-115(76(8)14-3)136(210)159-90(37-21-27-60-144)120(194)151-89(36-20-26-59-143)122(196)168-105(72-174)141(215)216/h15-18,31-34,41-44,70-71,73-78,85,88-105,113-117,149-150,174-177H,12-14,19-30,35-40,45-69,72,142-148H2,1-11H3,(H,151,194)(H,152,193)(H,153,195)(H,154,207)(H,155,197)(H,156,198)(H,157,199)(H,158,205)(H,159,210)(H,160,213)(H,161,212)(H,162,211)(H,163,200)(H,164,201)(H,165,202)(H,166,206)(H,167,214)(H,168,196)(H,169,203)(H,170,204)(H,171,208)(H,172,192)(H,173,209)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,215,216)/t74-,75-,76-,77+,78+,85-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-,116-,117-/s2
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n/an/a 2.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50458105
PNG
(CHEMBL4210235)
Show SMILES Cc1nc(C)c(COc2ccc(\C=C\C(=O)NCCCCNc3c4CCCCc4nc4ccccc34)cc2)nc1C
Show InChI InChI=1S/C34H39N5O2/c1-23-24(2)38-32(25(3)37-23)22-41-27-17-14-26(15-18-27)16-19-33(40)35-20-8-9-21-36-34-28-10-4-6-12-30(28)39-31-13-7-5-11-29(31)34/h4,6,10,12,14-19H,5,7-9,11,13,20-22H2,1-3H3,(H,35,40)(H,36,39)/b19-16+
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n/an/a 2.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50458077
PNG
(CHEMBL4209795)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)cc(OC)c1OCc1nc(C)c(C)nc1C
Show InChI InChI=1S/C38H47N5O4/c1-25-26(2)42-33(27(3)41-25)24-47-38-34(45-4)22-28(23-35(38)46-5)18-19-36(44)39-20-12-6-7-13-21-40-37-29-14-8-10-16-31(29)43-32-17-11-9-15-30(32)37/h8,10,14,16,18-19,22-23H,6-7,9,11-13,15,17,20-21,24H2,1-5H3,(H,39,44)(H,40,43)/b19-18+
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n/an/a 2.60n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subseque...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50248741
PNG
(CHEMBL4080699)
Show SMILES NC1CCN(CC1)C(=O)c1nc2c(cc(F)cc2[nH]1)C(N)=O
Show InChI InChI=1S/C14H16FN5O2/c15-7-5-9(12(17)21)11-10(6-7)18-13(19-11)14(22)20-3-1-8(16)2-4-20/h5-6,8H,1-4,16H2,(H2,17,21)(H,18,19)
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n/an/a 2.80n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268267
PNG
(CHEMBL4083291)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CCC(F)(F)F)C1
Show InChI InChI=1/C22H21F4N5O3/c23-18-16(28-19(32)14-5-7-30(12-14)8-6-22(24,25)26)9-13(10-27-18)11-31-17-4-2-1-3-15(17)20(33)29-21(31)34/h1-4,9-10,14H,5-8,11-12H2,(H,28,32)(H,29,33,34)/t14-/s2
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n/an/a 2.90n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268267
PNG
(CHEMBL4083291)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CCC(F)(F)F)C1
Show InChI InChI=1/C22H21F4N5O3/c23-18-16(28-19(32)14-5-7-30(12-14)8-6-22(24,25)26)9-13(10-27-18)11-31-17-4-2-1-3-15(17)20(33)29-21(31)34/h1-4,9-10,14H,5-8,11-12H2,(H,28,32)(H,29,33,34)/t14-/s2
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n/an/a 3.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268268
PNG
(CHEMBL4061458)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CC2CC2)C1
Show InChI InChI=1/C23H24FN5O3/c24-20-18(26-21(30)16-7-8-28(13-16)11-14-5-6-14)9-15(10-25-20)12-29-19-4-2-1-3-17(19)22(31)27-23(29)32/h1-4,9-10,14,16H,5-8,11-13H2,(H,26,30)(H,27,31,32)/t16-/s2
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n/an/a 3.60n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50458102
PNG
(CHEMBL4217662)
Show SMILES Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCCCCCCCNc3c4CCCCc4nc4ccccc34)cc2OCc2nc(C)c(C)nc2C)nc1C
Show InChI InChI=1S/C46H59N7O4/c1-29-31(3)51-40(33(5)49-29)27-56-43-22-21-35(26-44(43)57-28-41-34(6)50-30(2)32(4)52-41)25-42(54)46(55)48-24-16-10-8-7-9-15-23-47-45-36-17-11-13-19-38(36)53-39-20-14-12-18-37(39)45/h11,13,17,19,21-22,26,42,54H,7-10,12,14-16,18,20,23-25,27-28H2,1-6H3,(H,47,53)(H,48,55)
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n/an/a 3.80n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50458083
PNG
(CHEMBL4216066)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)cc(OC)c1O
Show InChI InChI=1S/C30H37N3O4/c1-36-26-19-21(20-27(37-2)30(26)35)15-16-28(34)31-17-9-3-4-10-18-32-29-22-11-5-7-13-24(22)33-25-14-8-6-12-23(25)29/h5,7,11,13,15-16,19-20,35H,3-4,6,8-10,12,14,17-18H2,1-2H3,(H,31,34)(H,32,33)/b16-15+
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n/an/a 3.90n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subseque...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268284
PNG
(CHEMBL4100719)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(C1)c1ccccc1
Show InChI InChI=1/C25H22FN5O3/c26-22-20(28-23(32)17-10-11-30(15-17)18-6-2-1-3-7-18)12-16(13-27-22)14-31-21-9-5-4-8-19(21)24(33)29-25(31)34/h1-9,12-13,17H,10-11,14-15H2,(H,28,32)(H,29,33,34)/t17-/s2
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n/an/a 4.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268277
PNG
(CHEMBL4072243)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(C1)C(=O)C1CC1
Show InChI InChI=1S/C23H22FN5O4/c24-19-17(26-20(30)15-7-8-28(12-15)22(32)14-5-6-14)9-13(10-25-19)11-29-18-4-2-1-3-16(18)21(31)27-23(29)33/h1-4,9-10,14-15H,5-8,11-12H2,(H,26,30)(H,27,31,33)/t15-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50458082
PNG
(CHEMBL4211272)
Show SMILES Cc1nc(C)c(COc2ccc(\C=C\C(=O)NCCCNc3c4CCCCc4nc4ccccc34)cc2)nc1C
Show InChI InChI=1S/C33H37N5O2/c1-22-23(2)37-31(24(3)36-22)21-40-26-16-13-25(14-17-26)15-18-32(39)34-19-8-20-35-33-27-9-4-6-11-29(27)38-30-12-7-5-10-28(30)33/h4,6,9,11,13-18H,5,7-8,10,12,19-21H2,1-3H3,(H,34,39)(H,35,38)/b18-15+
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n/an/a 5.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1
Show InChI InChI=1/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/s2
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n/an/a 5.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268269
PNG
(CHEMBL4093008)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(Cc2ccccc2)C1
Show InChI InChI=1/C26H24FN5O3/c27-23-21(29-24(33)19-10-11-31(16-19)14-17-6-2-1-3-7-17)12-18(13-28-23)15-32-22-9-5-4-8-20(22)25(34)30-26(32)35/h1-9,12-13,19H,10-11,14-16H2,(H,29,33)(H,30,34,35)/t19-/s2
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n/an/a 5.40n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268268
PNG
(CHEMBL4061458)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CC2CC2)C1
Show InChI InChI=1/C23H24FN5O3/c24-20-18(26-21(30)16-7-8-28(13-16)11-14-5-6-14)9-15(10-25-20)12-29-19-4-2-1-3-17(19)22(31)27-23(29)32/h1-4,9-10,14,16H,5-8,11-13H2,(H,26,30)(H,27,31,32)/t16-/s2
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n/an/a 5.70n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268238
PNG
(CHEMBL4082728)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(Cc2ccncc2)C1
Show InChI InChI=1/C25H23FN6O3/c26-22-20(29-23(33)18-7-10-31(15-18)13-16-5-8-27-9-6-16)11-17(12-28-22)14-32-21-4-2-1-3-19(21)24(34)30-25(32)35/h1-6,8-9,11-12,18H,7,10,13-15H2,(H,29,33)(H,30,34,35)/t18-/s2
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n/an/a 5.80n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268282
PNG
(CHEMBL4082114)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)Nc1cc(Cn2c3ccccc3c(=O)[nH]c2=O)ccc1Cl
Show InChI InChI=1/C25H27ClN4O5/c1-25(2,3)35-24(34)29-11-10-16(14-29)21(31)27-19-12-15(8-9-18(19)26)13-30-20-7-5-4-6-17(20)22(32)28-23(30)33/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,27,31)(H,28,32,33)/t16-/s2
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n/an/a 6.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 7.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50248742
PNG
(CHEMBL4098745)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)C(=O)N1CCC(CC1)NC1CCCCC1
Show InChI InChI=1S/C20H26FN5O2/c21-12-10-15(18(22)27)17-16(11-12)24-19(25-17)20(28)26-8-6-14(7-9-26)23-13-4-2-1-3-5-13/h10-11,13-14,23H,1-9H2,(H2,22,27)(H,24,25)
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n/an/a 7.5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 8.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268285
PNG
(CHEMBL4092324)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)Nc1cc(Cn2c3ccccc3c(=O)[nH]c2=O)cnc1F
Show InChI InChI=1/C24H26FN5O5/c1-24(2,3)35-23(34)29-9-8-15(13-29)20(31)27-17-10-14(11-26-19(17)25)12-30-18-7-5-4-6-16(18)21(32)28-22(30)33/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,27,31)(H,28,32,33)/t15-/s2
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n/an/a 8.60n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268282
PNG
(CHEMBL4082114)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)Nc1cc(Cn2c3ccccc3c(=O)[nH]c2=O)ccc1Cl
Show InChI InChI=1/C25H27ClN4O5/c1-25(2,3)35-24(34)29-11-10-16(14-29)21(31)27-19-12-15(8-9-18(19)26)13-30-20-7-5-4-6-17(20)22(32)28-23(30)33/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,27,31)(H,28,32,33)/t16-/s2
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n/an/a 9.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50458090
PNG
(CHEMBL4207798)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCCCNc2c3CCCCc3nc3ccccc23)cc(OC)c1O
Show InChI InChI=1S/C32H41N3O4/c1-38-28-21-23(22-29(39-2)32(28)37)17-18-30(36)33-19-11-5-3-4-6-12-20-34-31-24-13-7-9-15-26(24)35-27-16-10-8-14-25(27)31/h7,9,13,15,17-18,21-22,37H,3-6,8,10-12,14,16,19-20H2,1-2H3,(H,33,36)(H,34,35)/b18-17+
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n/an/a 9.30n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268262
PNG
(CHEMBL4084234)
Show SMILES OC(=O)C(F)(F)F.O=C(Nc1cncc(Cn2c3ccccc3c(=O)[nH]c2=O)c1)[C@H]1CCNC1
Show InChI InChI=1/C19H19N5O3.C2HF3O2/c25-17(13-5-6-20-9-13)22-14-7-12(8-21-10-14)11-24-16-4-2-1-3-15(16)18(26)23-19(24)27;3-2(4,5)1(6)7/h1-4,7-8,10,13,20H,5-6,9,11H2,(H,22,25)(H,23,26,27);(H,6,7)/t13-;/s2
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n/an/a 9.90n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50248731
PNG
(CHEMBL4076271)
Show SMILES NC1CCN(C1)C(=O)c1nc2c(cc(F)cc2[nH]1)C(N)=O
Show InChI InChI=1/C13H14FN5O2/c14-6-3-8(11(16)20)10-9(4-6)17-12(18-10)13(21)19-2-1-7(15)5-19/h3-4,7H,1-2,5,15H2,(H2,16,20)(H,17,18)
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50458089
PNG
(CHEMBL4214842)
Show SMILES COc1cc(\C=C\C(=O)NCCCNc2c3CCCCc3nc3ccccc23)ccc1OCc1nc(C)c(C)nc1C
Show InChI InChI=1S/C34H39N5O3/c1-22-23(2)38-30(24(3)37-22)21-42-31-16-14-25(20-32(31)41-4)15-17-33(40)35-18-9-19-36-34-26-10-5-7-12-28(26)39-29-13-8-6-11-27(29)34/h5,7,10,12,14-17,20H,6,8-9,11,13,18-19,21H2,1-4H3,(H,35,40)(H,36,39)/b17-15+
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subseque...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268286
PNG
(CHEMBL4068890)
Show SMILES CC(C)(C)OC(=O)N1CC[C@@H](C1)C(=O)Nc1cc(Cn2c3ccccc3c(=O)[nH]c2=O)cnc1Cl
Show InChI InChI=1/C24H26ClN5O5/c1-24(2,3)35-23(34)29-9-8-15(13-29)20(31)27-17-10-14(11-26-19(17)25)12-30-18-7-5-4-6-16(18)21(32)28-22(30)33/h4-7,10-11,15H,8-9,12-13H2,1-3H3,(H,27,31)(H,28,32,33)/t15-/s2
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268266
PNG
(CHEMBL4099732)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(CC(F)(F)F)C1
Show InChI InChI=1/C21H19F4N5O3/c22-17-15(27-18(31)13-5-6-29(10-13)11-21(23,24)25)7-12(8-26-17)9-30-16-4-2-1-3-14(16)19(32)28-20(30)33/h1-4,7-8,13H,5-6,9-11H2,(H,27,31)(H,28,32,33)/t13-/s2
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50268280
PNG
(CHEMBL4095389)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(C1)C1CCC(F)(F)CC1
Show InChI InChI=1/C25H26F3N5O3/c26-21-19(30-22(34)16-7-10-32(14-16)17-5-8-25(27,28)9-6-17)11-15(12-29-21)13-33-20-4-2-1-3-18(20)23(35)31-24(33)36/h1-4,11-12,16-17H,5-10,13-14H2,(H,30,34)(H,31,35,36)/t16-/s2
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268269
PNG
(CHEMBL4093008)
Show SMILES Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCN(Cc2ccccc2)C1
Show InChI InChI=1/C26H24FN5O3/c27-23-21(29-24(33)19-10-11-31(16-19)14-17-6-2-1-3-7-17)12-18(13-28-23)15-32-22-9-5-4-8-20(22)25(34)30-26(32)35/h1-9,12-13,19H,10-11,14-16H2,(H,29,33)(H,30,34,35)/t19-/s2
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n/an/a 13n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50268259
PNG
(CHEMBL4083109)
Show SMILES OC(=O)C(F)(F)F.Fc1ncc(Cn2c3ccccc3c(=O)[nH]c2=O)cc1NC(=O)[C@H]1CCNC1
Show InChI InChI=1/C19H18FN5O3.C2HF3O2/c20-16-14(23-17(26)12-5-6-21-9-12)7-11(8-22-16)10-25-15-4-2-1-3-13(15)18(27)24-19(25)28;3-2(4,5)1(6)7/h1-4,7-8,12,21H,5-6,9-10H2,(H,23,26)(H,24,27,28);(H,6,7)/t12-;/s2
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n/an/a 14n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after ...


Bioorg Med Chem 25: 4045-4054 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50458097
PNG
(CHEMBL4218621)
Show SMILES Cc1nc(C)c(COc2ccc(\C=C\C(=O)NCCCNc3c4CCCCc4nc4ccccc34)cc2OCc2nc(C)c(C)nc2C)nc1C
Show InChI InChI=1S/C41H47N7O3/c1-25-27(3)46-36(29(5)44-25)23-50-38-18-16-31(22-39(38)51-24-37-30(6)45-26(2)28(4)47-37)17-19-40(49)42-20-11-21-43-41-32-12-7-9-14-34(32)48-35-15-10-8-13-33(35)41/h7,9,12,14,16-19,22H,8,10-11,13,15,20-21,23-24H2,1-6H3,(H,42,49)(H,43,48)/b19-17+
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n/an/a 14n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subseque...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50248726
PNG
(CHEMBL4091897)
Show SMILES NC1CCN(C1)C(=O)c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50458094
PNG
(CHEMBL4217616)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)ccc1OCc1nc(C)c(C)nc1C
Show InChI InChI=1S/C37H45N5O3/c1-25-26(2)41-33(27(3)40-25)24-45-34-19-17-28(23-35(34)44-4)18-20-36(43)38-21-11-5-6-12-22-39-37-29-13-7-9-15-31(29)42-32-16-10-8-14-30(32)37/h7,9,13,15,17-20,23H,5-6,8,10-12,14,16,21-22,24H2,1-4H3,(H,38,43)(H,39,42)/b20-18+
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subseque...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50248799
PNG
(CHEMBL4096594)
Show SMILES NC(=O)c1cc(F)cc2[nH]c(nc12)C(=O)N1CCNC(=O)C1
Show InChI InChI=1S/C13H12FN5O3/c14-6-3-7(11(15)21)10-8(4-6)17-12(18-10)13(22)19-2-1-16-9(20)5-19/h3-4H,1-2,5H2,(H2,15,21)(H,16,20)(H,17,18)
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50458087
PNG
(CHEMBL4202660)
Show SMILES COc1cc(\C=C\C(=O)NCCCCCCCCNc2c3CCCCc3nc3ccccc23)cc(OC)c1OCc1nc(C)c(C)nc1C
Show InChI InChI=1S/C40H51N5O4/c1-27-28(2)44-35(29(3)43-27)26-49-40-36(47-4)24-30(25-37(40)48-5)20-21-38(46)41-22-14-8-6-7-9-15-23-42-39-31-16-10-12-18-33(31)45-34-19-13-11-17-32(34)39/h10,12,16,18,20-21,24-25H,6-9,11,13-15,17,19,22-23,26H2,1-5H3,(H,41,46)(H,42,45)/b21-20+
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n/an/a 17n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequ...


Eur J Med Chem 148: 238-254 (2018)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50248724
PNG
(CHEMBL4076845)
Show SMILES CC(C)(C)CN1CCC(CC1)NC(=O)c1nc2c(cc(F)cc2[nH]1)C(N)=O
Show InChI InChI=1S/C19H26FN5O2/c1-19(2,3)10-25-6-4-12(5-7-25)22-18(27)17-23-14-9-11(20)8-13(16(21)26)15(14)24-17/h8-9,12H,4-7,10H2,1-3H3,(H2,21,26)(H,22,27)(H,23,24)
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n/an/a 17n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinyla...


Eur J Med Chem 132: 26-41 (2017)

More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50109359
PNG
(CHEMBL3600954)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(O)=O
Show InChI InChI=1/C125H191N27O40/c1-12-63(6)100(148-113(179)79(33-21-25-53-128)133-105(171)77(31-19-23-51-126)135-117(183)91(59-98(169)170)146-116(182)89(57-70-60-131-75-29-17-15-27-73(70)75)145-112(178)84(42-48-95(163)164)136-107(173)81(39-45-92(157)158)139-115(181)90(58-71-61-132-76-30-18-16-28-74(71)76)147-124(190)104(68(11)155)152-120(186)99(130)66(9)153)121(187)142-86(44-50-97(167)168)109(175)138-83(41-47-94(161)162)111(177)144-88(56-69-35-37-72(156)38-36-69)119(185)151-103(67(10)154)123(189)140-78(32-20-24-52-127)106(172)134-80(34-22-26-54-129)114(180)149-101(64(7)13-2)122(188)141-85(43-49-96(165)166)108(174)137-82(40-46-93(159)160)110(176)143-87(55-62(4)5)118(184)150-102(125(191)192)65(8)14-3/h15-18,27-30,35-38,60-68,77-91,99-104,131-132,153-156H,12-14,19-26,31-34,39-59,126-130H2,1-11H3,(H,133,171)(H,134,172)(H,135,183)(H,136,173)(H,137,174)(H,138,175)(H,139,181)(H,140,189)(H,141,188)(H,142,187)(H,143,176)(H,144,177)(H,145,178)(H,146,182)(H,147,190)(H,148,179)(H,149,180)(H,150,184)(H,151,185)(H,152,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t63-,64-,65-,66+,67+,68+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,99-,100-,101-,102-,103-,104-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase ...


J Med Chem 58: 6378-88 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00109
BindingDB Entry DOI: 10.7270/Q2HH6MVC
More data for this
Ligand-Target Pair
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