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Compile Data Set for Download or QSAR

Found 1412 hits with Last Name = 'jung' and Initial = 'sy'   
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
Translocator protein


(Homo sapiens (Human))		BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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PubMed
 2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))		BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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MCE
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PubMed
 3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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 8.90n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Translocator protein


(Rattus norvegicus (rat))		BDBM50210940
PNG
(CHEMBL3948914)
Show SMILES CC(C)c1ccc(C)c(NC(=O)Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc23)c1
Show InChI InChI=1S/C26H25Cl2N3O/c1-16(2)18-12-11-17(3)23(13-18)30-26(32)15-31-24-10-5-4-9-22(24)29-25(31)14-19-20(27)7-6-8-21(19)28/h4-13,16H,14-15H2,1-3H3,(H,30,32)
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 23n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50241203
PNG
(CHEMBL414357 | HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGS...)
Show SMILES [H][C@](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,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-,146-,147-,148-,149-/m0/s1
PDB
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n/an/a 0.140n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50314037
PNG
(CHEMBL1092704)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C208H319N49O65S/c1-19-106(10)169(199(315)237-132(58-65-165(284)285)185(301)241-138(82-114-89-219-123-42-27-26-41-118(114)123)189(305)239-134(77-102(2)3)187(303)229-124(43-28-30-69-209)180(296)242-139(87-154(212)269)176(292)222-91-156(271)220-95-160(275)254-72-33-46-146(254)195(311)247-143(98-260)194(310)246-142(97-259)177(293)224-92-157(272)226-109(13)202(318)256-74-35-48-148(256)204(320)257-75-36-49-149(257)203(319)255-73-34-47-147(255)196(312)245-141(96-258)172(213)288)252-190(306)136(80-112-37-22-20-23-38-112)240-188(304)135(78-103(4)5)238-181(297)126(45-32-71-218-206(214)215)236-198(314)168(105(8)9)251-173(289)108(12)227-178(294)129(55-62-162(278)279)232-183(299)130(56-63-163(280)281)233-184(300)131(57-64-164(282)283)234-186(302)133(67-76-323-18)235-182(298)128(53-59-153(211)268)231-179(295)125(44-29-31-70-217-155(270)60-50-107(11)119-51-52-120-167-121(86-152(267)208(119,120)17)207(16)68-66-117(265)83-115(207)84-150(167)266)230-192(308)144(99-261)248-197(313)151(79-104(6)7)322-205(321)140(88-166(286)287)244-193(309)145(100-262)249-201(317)171(111(15)264)253-191(307)137(81-113-39-24-21-25-40-113)243-200(316)170(110(14)263)250-159(274)94-223-175(291)127(54-61-161(276)277)228-158(273)93-221-174(290)122(210)85-116-90-216-101-225-116/h20-27,37-42,89-90,101-111,115,117,119-122,124-152,167-171,219,258-267H,19,28-36,43-88,91-100,209-210H2,1-18H3,(H2,211,268)(H2,212,269)(H2,213,288)(H,216,225)(H,217,270)(H,220,271)(H,221,290)(H,222,292)(H,223,291)(H,224,293)(H,226,272)(H,227,294)(H,228,273)(H,229,303)(H,230,308)(H,231,295)(H,232,299)(H,233,300)(H,234,302)(H,235,298)(H,236,314)(H,237,315)(H,238,297)(H,239,305)(H,240,304)(H,241,301)(H,242,296)(H,243,316)(H,244,309)(H,245,312)(H,246,310)(H,247,311)(H,248,313)(H,249,317)(H,250,274)(H,251,289)(H,252,306)(H,253,307)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H4,214,215,218)/t106-,107+,108-,109-,110+,111+,115-,117+,119+,120-,121-,122-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150+,151-,152-,167-,168-,169-,170-,171-,207-,208+/m0/s1
PDB
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n/an/a 0.370n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50314036
PNG
(CHEMBL1092373)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C208H319N49O65S/c1-19-106(10)169(199(315)237-132(58-65-165(284)285)185(301)241-138(82-114-89-219-123-42-27-26-41-118(114)123)189(305)239-134(77-102(2)3)187(303)229-125(44-29-31-70-217-155(270)60-50-107(11)119-51-52-120-167-121(86-152(267)208(119,120)17)207(16)68-66-117(265)83-115(207)84-150(167)266)180(296)242-139(87-154(212)269)176(292)222-91-156(271)220-95-160(275)254-72-33-46-146(254)195(311)247-143(98-260)194(310)246-142(97-259)177(293)224-92-157(272)226-109(13)202(318)256-74-35-48-148(256)204(320)257-75-36-49-149(257)203(319)255-73-34-47-147(255)196(312)245-141(96-258)172(213)288)252-190(306)136(80-112-37-22-20-23-38-112)240-188(304)135(78-103(4)5)238-181(297)126(45-32-71-218-206(214)215)236-198(314)168(105(8)9)251-173(289)108(12)227-178(294)129(55-62-162(278)279)232-183(299)130(56-63-163(280)281)233-184(300)131(57-64-164(282)283)234-186(302)133(67-76-323-18)235-182(298)128(53-59-153(211)268)231-179(295)124(43-28-30-69-209)230-192(308)144(99-261)248-197(313)151(79-104(6)7)322-205(321)140(88-166(286)287)244-193(309)145(100-262)249-201(317)171(111(15)264)253-191(307)137(81-113-39-24-21-25-40-113)243-200(316)170(110(14)263)250-159(274)94-223-175(291)127(54-61-161(276)277)228-158(273)93-221-174(290)122(210)85-116-90-216-101-225-116/h20-27,37-42,89-90,101-111,115,117,119-122,124-152,167-171,219,258-267H,19,28-36,43-88,91-100,209-210H2,1-18H3,(H2,211,268)(H2,212,269)(H2,213,288)(H,216,225)(H,217,270)(H,220,271)(H,221,290)(H,222,292)(H,223,291)(H,224,293)(H,226,272)(H,227,294)(H,228,273)(H,229,303)(H,230,308)(H,231,295)(H,232,299)(H,233,300)(H,234,302)(H,235,298)(H,236,314)(H,237,315)(H,238,297)(H,239,305)(H,240,304)(H,241,301)(H,242,296)(H,243,316)(H,244,309)(H,245,312)(H,246,310)(H,247,311)(H,248,313)(H,249,317)(H,250,274)(H,251,289)(H,252,306)(H,253,307)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H4,214,215,218)/t106-,107+,108-,109-,110+,111+,115-,117+,119+,120-,121-,122-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150+,151-,152-,167-,168-,169-,170-,171-,207-,208+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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n/an/a 0.480n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50314039
PNG
(CHEMBL1092706)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C208H319N49O64S/c1-19-107(10)169(199(314)237-134(60-67-166(283)284)185(300)241-140(84-115-90-219-125-42-27-26-41-119(115)125)189(304)239-136(79-103(2)3)187(302)229-127(44-29-31-72-217-156(269)62-50-108(11)121-53-54-122-120-52-51-116-85-118(265)68-70-207(116,16)123(120)87-153(266)208(121,122)17)180(295)242-141(88-155(212)268)176(291)222-92-157(270)220-96-161(274)254-74-33-46-148(254)195(310)247-145(99-260)194(309)246-144(98-259)177(292)224-93-158(271)226-110(13)202(317)256-76-35-48-150(256)204(319)257-77-36-49-151(257)203(318)255-75-34-47-149(255)196(311)245-143(97-258)172(213)287)252-190(305)138(82-113-37-22-20-23-38-113)240-188(303)137(80-104(4)5)238-181(296)128(45-32-73-218-206(214)215)236-198(313)168(106(8)9)251-173(288)109(12)227-178(293)131(57-64-163(277)278)232-183(298)132(58-65-164(279)280)233-184(299)133(59-66-165(281)282)234-186(301)135(69-78-322-18)235-182(297)130(55-61-154(211)267)231-179(294)126(43-28-30-71-209)230-192(307)146(100-261)248-197(312)152(81-105(6)7)321-205(320)142(89-167(285)286)244-193(308)147(101-262)249-201(316)171(112(15)264)253-191(306)139(83-114-39-24-21-25-40-114)243-200(315)170(111(14)263)250-160(273)95-223-175(290)129(56-63-162(275)276)228-159(272)94-221-174(289)124(210)86-117-91-216-102-225-117/h20-27,37-42,90-91,102-112,116,118,120-124,126-153,168-171,219,258-266H,19,28-36,43-89,92-101,209-210H2,1-18H3,(H2,211,267)(H2,212,268)(H2,213,287)(H,216,225)(H,217,269)(H,220,270)(H,221,289)(H,222,291)(H,223,290)(H,224,292)(H,226,271)(H,227,293)(H,228,272)(H,229,302)(H,230,307)(H,231,294)(H,232,298)(H,233,299)(H,234,301)(H,235,297)(H,236,313)(H,237,314)(H,238,296)(H,239,304)(H,240,303)(H,241,300)(H,242,295)(H,243,315)(H,244,308)(H,245,311)(H,246,309)(H,247,310)(H,248,312)(H,249,316)(H,250,273)(H,251,288)(H,252,305)(H,253,306)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,214,215,218)/t107-,108+,109-,110-,111+,112+,116+,118+,120-,121+,122-,123-,124-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,168-,169-,170-,171-,207-,208+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.550n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50314041
PNG
(CHEMBL1092708)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C208H319N49O63S/c1-19-108(10)169(199(313)237-135(60-67-166(282)283)185(299)241-141(86-116-91-219-126-42-27-26-41-120(116)126)189(303)239-137(81-104(2)3)187(301)229-128(44-29-31-74-217-156(268)62-50-109(11)122-53-54-123-121-52-51-117-87-119(265)68-71-207(117,16)124(121)69-72-208(122,123)17)180(294)242-142(89-155(212)267)176(290)222-93-157(269)220-97-161(273)254-76-33-46-149(254)195(309)247-146(100-260)194(308)246-145(99-259)177(291)224-94-158(270)226-111(13)202(316)256-78-35-48-151(256)204(318)257-79-36-49-152(257)203(317)255-77-34-47-150(255)196(310)245-144(98-258)172(213)286)252-190(304)139(84-114-37-22-20-23-38-114)240-188(302)138(82-105(4)5)238-181(295)129(45-32-75-218-206(214)215)236-198(312)168(107(8)9)251-173(287)110(12)227-178(292)132(57-64-163(276)277)232-183(297)133(58-65-164(278)279)233-184(298)134(59-66-165(280)281)234-186(300)136(70-80-321-18)235-182(296)131(55-61-154(211)266)231-179(293)127(43-28-30-73-209)230-192(306)147(101-261)248-197(311)153(83-106(6)7)320-205(319)143(90-167(284)285)244-193(307)148(102-262)249-201(315)171(113(15)264)253-191(305)140(85-115-39-24-21-25-40-115)243-200(314)170(112(14)263)250-160(272)96-223-175(289)130(56-63-162(274)275)228-159(271)95-221-174(288)125(210)88-118-92-216-103-225-118/h20-27,37-42,91-92,103-113,117,119,121-125,127-153,168-171,219,258-265H,19,28-36,43-90,93-102,209-210H2,1-18H3,(H2,211,266)(H2,212,267)(H2,213,286)(H,216,225)(H,217,268)(H,220,269)(H,221,288)(H,222,290)(H,223,289)(H,224,291)(H,226,270)(H,227,292)(H,228,271)(H,229,301)(H,230,306)(H,231,293)(H,232,297)(H,233,298)(H,234,300)(H,235,296)(H,236,312)(H,237,313)(H,238,295)(H,239,303)(H,240,302)(H,241,299)(H,242,294)(H,243,314)(H,244,307)(H,245,310)(H,246,308)(H,247,309)(H,248,311)(H,249,315)(H,250,272)(H,251,287)(H,252,304)(H,253,305)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H4,214,215,218)/t108-,109+,110-,111-,112+,113+,117+,119+,121-,122+,123-,124-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,168-,169-,170-,171-,207-,208+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
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UniChem

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Article
PubMed
n/an/a 0.580n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))		BDBM50185957
PNG
(CHEMBL205767 | N-(2-isopropoxybenzyl)-N-(4-chloro-...)
Show SMILES CC(C)Oc1ccccc1CN(C(C)=O)c1ccc(Cl)cc1Oc1ccccc1
Show InChI InChI=1S/C24H24ClNO3/c1-17(2)28-23-12-8-7-9-19(23)16-26(18(3)27)22-14-13-20(25)15-24(22)29-21-10-5-4-6-11-21/h4-15,17H,16H2,1-3H3
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 0.920n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))		BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
KEGG

UniProtKB/SwissProt

DrugBank
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CHEMBL
MCE
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PDB
UniChem

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Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
PDB

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n/an/a 1.30n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Translocator protein


(Homo sapiens (Human))		BDBM50210943
PNG
(CHEMBL3970955)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2ccc(F)cc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-11-9-18(24)14-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
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UniChem

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Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50314038
PNG
(CHEMBL1092705)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C232H357N49O69S/c1-22-118(10)191(221(343)261-150(64-72-186(312)313)207(329)265-156(91-127-101-243-141-45-30-29-44-133(127)141)211(333)263-152(86-114(2)3)209(331)253-143(47-32-34-79-241-176(298)67-54-120(12)135-56-58-137-189-139(98-172(294)232(135,137)20)230(18)77-74-132(290)93-129(230)95-169(189)292)202(324)266-157(99-174(235)296)198(320)246-103-177(299)244-107-181(303)278-81-36-49-164(278)217(339)271-161(110-284)216(338)270-160(109-283)199(321)248-104-178(300)250-122(14)224(346)280-83-38-51-166(280)226(348)281-84-39-52-167(281)225(347)279-82-37-50-165(279)218(340)269-159(108-282)194(236)316)276-212(334)154(89-125-40-25-23-26-41-125)264-210(332)153(87-115(4)5)262-203(325)144(48-35-80-242-228(237)238)260-220(342)190(117(8)9)275-195(317)121(13)251-200(322)147(61-69-183(306)307)256-205(327)148(62-70-184(308)309)257-206(328)149(63-71-185(310)311)258-208(330)151(75-85-351-21)259-204(326)146(59-65-173(234)295)255-201(323)142(46-31-33-78-240-175(297)66-53-119(11)134-55-57-136-188-138(97-171(293)231(134,136)19)229(17)76-73-131(289)92-128(229)94-168(188)291)254-214(336)162(111-285)272-219(341)170(88-116(6)7)350-227(349)158(100-187(314)315)268-215(337)163(112-286)273-223(345)193(124(16)288)277-213(335)155(90-126-42-27-24-28-43-126)267-222(344)192(123(15)287)274-180(302)106-247-197(319)145(60-68-182(304)305)252-179(301)105-245-196(318)140(233)96-130-102-239-113-249-130/h23-30,40-45,101-102,113-124,128-129,131-132,134-140,142-172,188-193,243,282-294H,22,31-39,46-100,103-112,233H2,1-21H3,(H2,234,295)(H2,235,296)(H2,236,316)(H,239,249)(H,240,297)(H,241,298)(H,244,299)(H,245,318)(H,246,320)(H,247,319)(H,248,321)(H,250,300)(H,251,322)(H,252,301)(H,253,331)(H,254,336)(H,255,323)(H,256,327)(H,257,328)(H,258,330)(H,259,326)(H,260,342)(H,261,343)(H,262,325)(H,263,333)(H,264,332)(H,265,329)(H,266,324)(H,267,344)(H,268,337)(H,269,340)(H,270,338)(H,271,339)(H,272,341)(H,273,345)(H,274,302)(H,275,317)(H,276,334)(H,277,335)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H4,237,238,242)/t118-,119+,120+,121-,122-,123+,124+,128-,129-,131+,132+,134+,135+,136-,137-,138-,139-,140-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168+,169+,170-,171-,172-,188-,189-,190-,191-,192-,193-,229-,230-,231+,232+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem

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n/an/a 3.18n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
PDB

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PubMed
n/an/a 7.5n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis

Eur J Med Chem 141: 240-256 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.033
BindingDB Entry DOI: 10.7270/Q2ZG6VRM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50314040
PNG
(CHEMBL1092707)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C232H357N49O67S/c1-22-120(10)191(221(341)261-154(68-76-188(310)311)207(327)265-160(95-129-103-243-145-45-30-29-44-135(129)145)211(331)263-156(90-116(2)3)209(329)253-147(47-32-34-83-241-178(296)71-54-122(12)139-60-62-141-137-58-56-131-97-134(290)78-81-230(131,18)143(137)100-174(292)232(139,141)20)202(322)266-161(101-176(235)294)198(318)246-105-179(297)244-109-183(301)278-85-36-49-168(278)217(337)271-165(112-284)216(336)270-164(111-283)199(319)248-106-180(298)250-124(14)224(344)280-87-38-51-170(280)226(346)281-88-39-52-171(281)225(345)279-86-37-50-169(279)218(338)269-163(110-282)194(236)314)276-212(332)158(93-127-40-25-23-26-41-127)264-210(330)157(91-117(4)5)262-203(323)148(48-35-84-242-228(237)238)260-220(340)190(119(8)9)275-195(315)123(13)251-200(320)151(65-73-185(304)305)256-205(325)152(66-74-186(306)307)257-206(326)153(67-75-187(308)309)258-208(328)155(79-89-349-21)259-204(324)150(63-69-175(234)293)255-201(321)146(46-31-33-82-240-177(295)70-53-121(11)138-59-61-140-136-57-55-130-96-133(289)77-80-229(130,17)142(136)99-173(291)231(138,140)19)254-214(334)166(113-285)272-219(339)172(92-118(6)7)348-227(347)162(102-189(312)313)268-215(335)167(114-286)273-223(343)193(126(16)288)277-213(333)159(94-128-42-27-24-28-43-128)267-222(342)192(125(15)287)274-182(300)108-247-197(317)149(64-72-184(302)303)252-181(299)107-245-196(316)144(233)98-132-104-239-115-249-132/h23-30,40-45,103-104,115-126,130-131,133-134,136-144,146-174,190-193,243,282-292H,22,31-39,46-102,105-114,233H2,1-21H3,(H2,234,293)(H2,235,294)(H2,236,314)(H,239,249)(H,240,295)(H,241,296)(H,244,297)(H,245,316)(H,246,318)(H,247,317)(H,248,319)(H,250,298)(H,251,320)(H,252,299)(H,253,329)(H,254,334)(H,255,321)(H,256,325)(H,257,326)(H,258,328)(H,259,324)(H,260,340)(H,261,341)(H,262,323)(H,263,331)(H,264,330)(H,265,327)(H,266,322)(H,267,342)(H,268,335)(H,269,338)(H,270,336)(H,271,337)(H,272,339)(H,273,343)(H,274,300)(H,275,315)(H,276,332)(H,277,333)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H4,237,238,242)/t120-,121+,122+,123-,124-,125+,126+,130+,131+,133+,134+,136-,137-,138+,139+,140-,141-,142-,143-,144-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,190-,191-,192-,193-,229-,230-,231+,232+/m0/s1
PDB
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n/an/a 10.1n/an/an/an/an/an/a



SungKyunKwan University

Curated by ChEMBL


Assay Description
Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting

J Med Chem 52: 6889-96 (2009)


Article DOI: 10.1021/jm901153x
BindingDB Entry DOI: 10.7270/Q2RJ4JNM
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM22040
PNG
(4 -chlorodiazepam | 4' Cl-diazepam | 7-chloro-...)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccc(Cl)cc1 |c:10|
Show InChI InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
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n/an/a 11n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis

Eur J Med Chem 141: 240-256 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.033
BindingDB Entry DOI: 10.7270/Q2ZG6VRM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584729
PNG
(US11524968, Example 478)
Show SMILES O=C(Nc1cc(-c2cnn(CC3CC3)c2)c2cc[nH]c2n1)C1CC1
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584734
PNG
(US11524968, Example 483)
Show SMILES O=C(Nc1cc(-c2ccn(CCC#N)c2)c2cc[nH]c2n1)C1CC1
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584739
PNG
(US11524968, Example 488)
Show SMILES O=C(Nc1cc(C2=CCN(Cc3ccns3)CC2)c2cc[nH]c2n1)C1CC1 |t:6|
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584774
PNG
(US11524968, Example 523)
Show SMILES O=C(Nc1cc(-c2ccc(cc2)C(=O)NCC#N)c2cc[nH]c2n1)C1CC1
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584775
PNG
(US11524968, Example 524)
Show SMILES FC(F)(F)CNC(=O)c1ccc(cc1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50210941
PNG
(CHEMBL3899686)
Show SMILES COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(cc(c2)C(C)(C)C)C(C)(C)C)c1
Show InChI InChI=1S/C32H39N3O3/c1-31(2,3)22-17-23(32(4,5)6)19-24(18-22)33-30(36)20-35-27-12-10-9-11-26(27)34-29(35)16-21-15-25(37-7)13-14-28(21)38-8/h9-15,17-19H,16,20H2,1-8H3,(H,33,36)
PDB
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n/an/a 20n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by automated patch clamp method

Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584318
PNG
(US11524968, Example 66)
Show SMILES CCCS(=O)(=O)Nc1ccc(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584319
PNG
(US11524968, Example 67)
Show SMILES CCCCS(=O)(=O)Nc1ccc(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584320
PNG
(US11524968, Example 68)
Show SMILES Fc1cc(ccc1NS(=O)(=O)C1CCCCC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584321
PNG
(US11524968, Example 69)
Show SMILES Fc1cc(ccc1NS(=O)(=O)C1CC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584323
PNG
(US11524968, Example 71)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CC=C)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584324
PNG
(US11524968, Example 72)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CC1CCOC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584325
PNG
(US11524968, Example 73)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CC1CCOCC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584327
PNG
(US11524968, Example 75)
Show SMILES CC(C)CS(=O)(=O)Nc1ccc(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584328
PNG
(US11524968, Example 76)
Show SMILES FCCCS(=O)(=O)Nc1ccc(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584329
PNG
(US11524968, Example 77)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CCCC#N)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584330
PNG
(US11524968, Example 78)
Show SMILES Fc1cc(ccc1NS(=O)(=O)C1CCC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584331
PNG
(US11524968, Example 79)
Show SMILES CC(C)(C)CS(=O)(=O)Nc1ccc(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584332
PNG
(US11524968, Example 80)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CC1CC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584335
PNG
(US11524968, Example 83)
Show SMILES CCS(=O)(=O)Nc1cc(F)c(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584336
PNG
(US11524968, Example 84)
Show SMILES CCCS(=O)(=O)Nc1cc(F)c(cc1F)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584337
PNG
(US11524968, Example 85)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CC1(CC1)C#N)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584338
PNG
(US11524968, Example 86)
Show SMILES Fc1cc(ccc1NS(=O)(=O)CC1(CC#N)CC1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584340
PNG
(US11524968, Example 88)
Show SMILES O=C(Nc1cc(-c2ccc(NS(=O)(=O)CC3(CC3)C#N)cc2)c2cc[nH]c2n1)C1CC1
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584341
PNG
(US11524968, Example 89)
Show SMILES O=C(Nc1cc(-c2ccc(NS(=O)(=O)CC3(CC#N)CC3)cc2)c2cc[nH]c2n1)C1CC1
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584877
PNG
(US11524968, Example 626)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)N1CC=C(C(C)C1)c1cc(NC(=O)C2CC2)nc2[nH]ccc12 |c:15|
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584878
PNG
(US11524968, Example 627)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)N1CC=C([C@H](C)C1)c1cc(NC(=O)C2CC2)nc2[nH]ccc12 |r,c:15|
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584879
PNG
(US11524968, Example 628)
Show SMILES C[C@@H]1CN(CC=C1c1cc(NC(=O)C2CC2)nc2[nH]ccc12)C1(CC#N)CN(C1)S(=O)(=O)C(F)(F)F |r,c:5|
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584887
PNG
(US11524968, Example 636)
Show SMILES C=CCS(=O)(=O)Oc1ccc(cc1)-c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584918
PNG
(US11524968, Example 667)
Show SMILES O=C(Nc1cc(N2CC3CCC(C2)N3S(=O)(=O)CC2(CC2)C#N)c2cc[nH]c2n1)C1CC1
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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584928
PNG
(US11524968, Example 677 | US11524968, Example 688)
Show SMILES O=C(CC#N)N1C2CCC1CN(C2)c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584937
PNG
(US11524968, Example 686)
Show SMILES O=C(Nc1cc(N2CC3CCC(C2)N3C(=O)c2cccc(c2)C#N)c2cc[nH]c2n1)C1CC1
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM584942
PNG
(US11524968, Example 691)
Show SMILES FC(F)(F)CNC(=O)N1C2CCC1CN(C2)c1cc(NC(=O)C2CC2)nc2[nH]ccc12
PDB

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TBA

Assay Description
A control material and a test material were prepared for each concentration, in such a way that they were diluted by means of DMSO. At the same time,...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2HD80H5
More data for this
Ligand-Target Pair
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