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Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'fricker' and Initial = 'g'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50220541
PNG
(CHEMBL392158 | Fallypride | N-(((S)-1-allylpyrroli...)
Show SMILES COc1cc(CCCF)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1
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0.0970n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015491
PNG
(CHEMBL3265329)
Show SMILES FCCCc1cccc(c1)C(=O)NC[C@@H]1CCCN1CC=C |r|
Show InChI InChI=1S/C18H25FN2O/c1-2-11-21-12-5-9-17(21)14-20-18(22)16-8-3-6-15(13-16)7-4-10-19/h2-3,6,8,13,17H,1,4-5,7,9-12,14H2,(H,20,22)/t17-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.850n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015511
PNG
(CHEMBL3265049)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C82H122N18O20S/c1-7-28-98-29-13-17-58(98)49-89-74(106)60-41-55(43-66(115-5)72(60)116-6)16-15-40-121-67-46-70(104)100(80(67)112)30-11-9-10-20-68(102)87-27-33-118-35-37-120-39-38-119-36-34-117-32-25-69(103)93-62(44-56-47-85-50-90-56)76(108)92-53(4)73(105)97-71(52(3)8-2)78(110)95-63(42-54-21-23-59(101)24-22-54)79(111)99-31-14-19-65(99)77(109)94-61(18-12-26-88-82(83)84)75(107)96-64(81(113)114)45-57-48-86-51-91-57/h7,21-24,41,43,47-48,50-53,58,61-65,67,71,101H,1,8-20,25-40,42,44-46,49H2,2-6H3,(H,85,90)(H,86,91)(H,87,102)(H,89,106)(H,92,108)(H,93,103)(H,94,109)(H,95,110)(H,96,107)(H,97,105)(H,113,114)(H4,83,84,88)/t52-,53-,58-,61-,62-,63-,64-,65-,67?,71-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015527
PNG
(CHEMBL3265321)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)O\N=C\c1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C104H156FN21O23SSi/c1-13-42-124-43-21-25-74(124)64-113-92(132)77-55-71(57-84(143-11)90(77)144-12)24-23-54-150-85-60-88(130)126(99(85)139)44-19-15-16-29-86(128)110-41-47-146-49-51-148-53-52-147-50-48-145-46-38-87(129)118-78(26-17-18-39-112-102(142)149-116-61-70-32-36-76(37-33-70)151(105,103(5,6)7)104(8,9)10)93(133)120-80(58-72-62-108-65-114-72)95(135)117-68(4)91(131)123-89(67(3)14-2)97(137)121-81(56-69-30-34-75(127)35-31-69)98(138)125-45-22-28-83(125)96(136)119-79(27-20-40-111-101(106)107)94(134)122-82(100(140)141)59-73-63-109-66-115-73/h13,30-37,55,57,61-63,65-68,74,78-83,85,89,127H,1,14-29,38-54,56,58-60,64H2,2-12H3,(H,108,114)(H,109,115)(H,110,128)(H,112,142)(H,113,132)(H,117,135)(H,118,129)(H,119,136)(H,120,133)(H,121,137)(H,122,134)(H,123,131)(H,140,141)(H4,106,107,111)/b116-61+/t67-,68-,74-,78-,79-,80-,81-,82-,83-,85?,89-/m0/s1
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6n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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6.10n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015532
PNG
(CHEMBL3265324)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(N)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C41H65N5O11S/c1-4-15-45-16-8-11-32(45)30-44-40(50)33-27-31(28-34(52-2)39(33)53-3)10-9-26-58-35-29-38(49)46(41(35)51)17-7-5-6-12-37(48)43-14-19-55-21-23-57-25-24-56-22-20-54-18-13-36(42)47/h4,27-28,32,35H,1,5-26,29-30H2,2-3H3,(H2,42,47)(H,43,48)(H,44,50)/t32-,35?/m0/s1
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7.30n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015499
PNG
(CHEMBL3265045)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([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](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C150H216N36O44S/c1-6-56-185-57-25-34-95(185)78-162-131(210)98-68-94(74-113(229-4)130(98)230-5)33-26-67-231-114-77-122(199)186(147(114)226)58-22-10-17-39-117(194)179-128(87(2)188)145(224)177-108(71-91-31-15-9-16-32-91)141(220)173-107(70-90-29-13-8-14-30-90)140(219)172-105(72-92-40-44-96(190)45-41-92)133(212)163-79-118(195)161-80-119(196)166-112(86-187)144(223)167-99(37-23-54-159-149(154)155)132(211)164-81-120(197)165-100(36-19-21-53-158-121(198)82-181-59-61-182(83-125(204)205)63-65-184(85-127(208)209)66-64-183(62-60-181)84-126(206)207)134(213)168-102(38-24-55-160-150(156)157)135(214)175-109(75-115(152)192)143(222)176-110(76-116(153)193)142(221)174-106(69-89-27-11-7-12-28-89)139(218)169-101(35-18-20-52-151)138(217)180-129(88(3)189)146(225)171-104(49-51-124(202)203)136(215)170-103(48-50-123(200)201)137(216)178-111(148(227)228)73-93-42-46-97(191)47-43-93/h6-9,11-16,27-32,40-47,68,74,87-88,95,99-112,114,128-129,187-191H,1,10,17-26,33-39,48-67,69-73,75-86,151H2,2-5H3,(H2,152,192)(H2,153,193)(H,158,198)(H,161,195)(H,162,210)(H,163,212)(H,164,211)(H,165,197)(H,166,196)(H,167,223)(H,168,213)(H,169,218)(H,170,215)(H,171,225)(H,172,219)(H,173,220)(H,174,221)(H,175,214)(H,176,222)(H,177,224)(H,178,216)(H,179,194)(H,180,217)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,227,228)(H4,154,155,159)(H4,156,157,160)/t87-,88-,95+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,114?,128+,129+/m1/s1
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8n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015497
PNG
(CHEMBL3265043)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1S/C134H209N37O26S2/c1-9-63-170-64-33-38-84(170)77-153-114(177)87-68-81(70-104(196-6)113(87)197-7)37-34-66-199-105-74-110(176)171(130(105)193)65-29-13-16-50-109(175)154-90(47-30-60-148-132(142)143)115(178)159-97(52-54-107(140)173)123(186)169-111(78(4)10-2)128(191)162-93(45-23-27-58-137)122(185)168-112(79(5)11-3)129(192)167-102(72-83-76-152-89-42-20-18-40-86(83)89)126(189)164-100(69-80-35-14-12-15-36-80)124(187)160-96(51-53-106(139)172)120(183)166-103(73-108(141)174)127(190)158-95(49-32-62-150-134(146)147)116(179)156-94(48-31-61-149-133(144)145)117(180)161-98(55-67-198-8)121(184)155-92(44-22-26-57-136)119(182)165-101(71-82-75-151-88-41-19-17-39-85(82)88)125(188)157-91(43-21-25-56-135)118(181)163-99(131(194)195)46-24-28-59-138/h9,12,14-15,17-20,35-36,39-42,68,70,75-76,78-79,84,90-103,105,111-112,151-152H,1,10-11,13,16,21-34,37-38,43-67,69,71-74,77,135-138H2,2-8H3,(H2,139,172)(H2,140,173)(H2,141,174)(H,153,177)(H,154,175)(H,155,184)(H,156,179)(H,157,188)(H,158,190)(H,159,178)(H,160,187)(H,161,180)(H,162,191)(H,163,181)(H,164,189)(H,165,182)(H,166,183)(H,167,192)(H,168,185)(H,169,186)(H,194,195)(H4,142,143,148)(H4,144,145,149)(H4,146,147,150)/t78-,79-,84-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,105?,111-,112-/m0/s1
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8.10n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015493
PNG
(CHEMBL3265039)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C83H147N33O17S/c1-4-41-115-42-18-21-50(115)48-105-67(120)51-45-49(46-61(132-2)66(51)133-3)20-19-44-134-62-47-65(119)116(76(62)129)43-11-5-6-30-64(118)106-52(24-12-35-99-78(87)88)68(121)107-53(22-7-9-33-84)69(122)108-54(23-8-10-34-85)70(123)109-55(25-13-36-100-79(89)90)71(124)110-57(27-15-38-102-81(93)94)73(126)113-59(31-32-63(86)117)75(128)112-56(26-14-37-101-80(91)92)72(125)111-58(28-16-39-103-82(95)96)74(127)114-60(77(130)131)29-17-40-104-83(97)98/h4,45-46,50,52-60,62H,1,5-44,47-48,84-85H2,2-3H3,(H2,86,117)(H,105,120)(H,106,118)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,128)(H,113,126)(H,114,127)(H,130,131)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62?/m0/s1
Reactome pathway
KEGG

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KEGG
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Article
PubMed
9.70n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015494
PNG
(CHEMBL3265040)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C71H101N17O15S/c1-7-26-86-27-13-17-48(86)39-77-63(93)50-31-45(33-56(102-5)61(50)103-6)16-15-30-104-57-36-59(91)88(69(57)99)28-11-9-10-20-58(90)81-52(34-46-37-74-40-78-46)65(95)80-43(4)62(92)85-60(42(3)8-2)67(97)83-53(32-44-21-23-49(89)24-22-44)68(98)87-29-14-19-55(87)66(96)82-51(18-12-25-76-71(72)73)64(94)84-54(70(100)101)35-47-38-75-41-79-47/h7,21-24,31,33,37-38,40-43,48,51-55,57,60,89H,1,8-20,25-30,32,34-36,39H2,2-6H3,(H,74,78)(H,75,79)(H,77,93)(H,80,95)(H,81,90)(H,82,96)(H,83,97)(H,84,94)(H,85,92)(H,100,101)(H4,72,73,76)/t42-,43-,48-,51-,52-,53-,54-,55-,57?,60-/m0/s1
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KEGG

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10n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015496
PNG
(CHEMBL3265042)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C164H265N35O41S/c1-28-63-198-64-44-47-105(198)82-171-144(217)108-74-103(76-126(239-26)138(108)240-27)46-45-66-241-127-80-132(207)199(163(127)236)65-43-31-32-54-128(203)170-83-129(204)181-121(77-104-81-169-109-49-34-33-48-107(104)109)158(231)197-137(101(25)201)162(235)191-119(72-92(14)15)154(227)190-122(78-133(208)209)157(230)194-125(86-200)159(232)175-96(20)139(212)172-84-131(206)180-120(75-102-55-57-106(202)58-56-102)155(228)188-118(71-91(12)13)153(226)187-114(67-87(4)5)145(218)173-85-130(205)179-110(50-35-39-59-165)148(221)195-135(94(18)29-2)160(233)192-123(79-134(210)211)156(229)189-117(70-90(10)11)152(225)184-111(51-36-40-60-166)146(219)176-100(24)143(216)186-115(68-88(6)7)150(223)177-97(21)140(213)174-98(22)142(215)185-116(69-89(8)9)151(224)178-99(23)141(214)182-112(52-37-41-61-167)147(220)183-113(53-38-42-62-168)149(222)196-136(95(19)30-3)161(234)193-124(164(237)238)73-93(16)17/h28,33-34,48-49,55-58,74,76,81,87-101,105,110-125,127,135-137,169,200-202H,1,29-32,35-47,50-54,59-73,75,77-80,82-86,165-168H2,2-27H3,(H,170,203)(H,171,217)(H,172,212)(H,173,218)(H,174,213)(H,175,232)(H,176,219)(H,177,223)(H,178,224)(H,179,205)(H,180,206)(H,181,204)(H,182,214)(H,183,220)(H,184,225)(H,185,215)(H,186,216)(H,187,226)(H,188,228)(H,189,229)(H,190,227)(H,191,235)(H,192,233)(H,193,234)(H,194,230)(H,195,221)(H,196,222)(H,197,231)(H,208,209)(H,210,211)(H,237,238)/t94-,95-,96-,97-,98-,99-,100-,101+,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,127?,135-,136-,137-/m0/s1
Reactome pathway
KEGG

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12n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015498
PNG
(CHEMBL3265044)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C85H143N23O19S2/c1-9-39-106-40-19-23-53(106)49-96-72(113)54-46-52(47-64(126-6)71(54)127-7)22-21-43-129-65-48-69(112)108(82(65)123)41-16-10-11-29-68(111)105-70(51(4)5)80(121)102-60(31-33-67(89)110)78(119)100-57(26-17-37-94-84(90)91)74(115)97-55(24-12-14-35-86)73(114)99-58(27-18-38-95-85(92)93)75(116)101-59(30-32-66(88)109)77(118)98-56(25-13-15-36-87)76(117)104-62(45-50(2)3)79(120)103-61(34-44-128-8)81(122)107-42-20-28-63(107)83(124)125/h9,46-47,50-51,53,55-63,65,70H,1,10-45,48-49,86-87H2,2-8H3,(H2,88,109)(H2,89,110)(H,96,113)(H,97,115)(H,98,118)(H,99,114)(H,100,119)(H,101,116)(H,102,121)(H,103,120)(H,104,117)(H,105,111)(H,124,125)(H4,90,91,94)(H4,92,93,95)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65?,70-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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13n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015492
PNG
(CHEMBL3265038)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C100H172N38O22S/c1-4-47-135-48-18-23-59(135)56-124-81(144)60-53-58(54-73(159-2)80(60)160-3)22-21-52-161-74-55-79(143)138(93(74)156)49-11-5-6-34-77(141)123-57-78(142)125-61(26-12-41-117-95(105)106)82(145)126-62(24-7-9-39-101)83(146)127-63(25-8-10-40-102)84(147)128-64(27-13-42-118-96(107)108)85(148)129-66(29-15-44-120-98(111)112)87(150)132-68(35-37-75(103)139)89(152)131-65(28-14-43-119-97(109)110)86(149)130-67(30-16-45-121-99(113)114)88(151)133-69(31-17-46-122-100(115)116)91(154)137-51-20-33-72(137)92(155)136-50-19-32-71(136)90(153)134-70(94(157)158)36-38-76(104)140/h4,53-54,59,61-72,74H,1,5-52,55-57,101-102H2,2-3H3,(H2,103,139)(H2,104,140)(H,123,141)(H,124,144)(H,125,142)(H,126,145)(H,127,146)(H,128,147)(H,129,148)(H,130,149)(H,131,152)(H,132,150)(H,133,151)(H,134,153)(H,157,158)(H4,105,106,117)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)/t59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74?/m0/s1
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KEGG

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21n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015502
PNG
(CHEMBL3265048)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C81H120N18O19S/c1-7-29-97-30-13-18-57(97)48-88-73(105)59-40-54(42-65(114-5)71(59)115-6)17-15-39-119-66-45-69(103)99(79(66)111)31-11-9-10-21-67(101)86-28-16-33-116-35-37-118-38-36-117-34-26-68(102)92-61(43-55-46-84-49-89-55)75(107)91-52(4)72(104)96-70(51(3)8-2)77(109)94-62(41-53-22-24-58(100)25-23-53)78(110)98-32-14-20-64(98)76(108)93-60(19-12-27-87-81(82)83)74(106)95-63(80(112)113)44-56-47-85-50-90-56/h7,22-25,40,42,46-47,49-52,57,60-64,66,70,100H,1,8-21,26-39,41,43-45,48H2,2-6H3,(H,84,89)(H,85,90)(H,86,101)(H,88,105)(H,91,107)(H,92,102)(H,93,108)(H,94,109)(H,95,106)(H,96,104)(H,112,113)(H4,82,83,87)/t51-,52-,57-,60-,61-,62-,63-,64-,66?,70-/m0/s1
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KEGG

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24n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015514
PNG
(CHEMBL3265316)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C98H154N18O28S/c1-7-28-114-29-13-17-74(114)65-105-90(122)76-57-71(59-82(131-5)88(76)132-6)16-15-56-145-83-62-86(120)116(96(83)128)30-11-9-10-20-84(118)103-27-33-134-35-37-136-39-41-138-43-45-140-47-49-142-51-53-144-55-54-143-52-50-141-48-46-139-44-42-137-40-38-135-36-34-133-32-25-85(119)109-78(60-72-63-101-66-106-72)92(124)108-69(4)89(121)113-87(68(3)8-2)94(126)111-79(58-70-21-23-75(117)24-22-70)95(127)115-31-14-19-81(115)93(125)110-77(18-12-26-104-98(99)100)91(123)112-80(97(129)130)61-73-64-102-67-107-73/h7,21-24,57,59,63-64,66-69,74,77-81,83,87,117H,1,8-20,25-56,58,60-62,65H2,2-6H3,(H,101,106)(H,102,107)(H,103,118)(H,105,122)(H,108,124)(H,109,119)(H,110,125)(H,111,126)(H,112,123)(H,113,121)(H,129,130)(H4,99,100,104)/t68-,69-,74-,77-,78-,79-,80-,81-,83?,87-/m0/s1
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KEGG

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25n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015515
PNG
(CHEMBL3265317)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([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](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C161H237N37O49S/c1-6-58-197-59-25-34-105(197)88-174-142(223)108-78-104(84-123(242-4)141(108)243-5)33-26-77-248-124-87-133(212)198(158(124)239)60-22-10-17-39-127(206)170-57-70-245-72-74-247-76-75-246-73-71-244-69-52-128(207)191-139(97(2)200)156(237)189-118(81-101-31-15-9-16-32-101)152(233)185-117(80-100-29-13-8-14-30-100)151(232)184-115(82-102-40-44-106(202)45-41-102)144(225)175-89-129(208)173-90-130(209)178-122(96-199)155(236)179-109(37-23-55-171-160(165)166)143(224)176-91-131(210)177-110(36-19-21-54-169-132(211)92-193-61-63-194(93-136(217)218)65-67-196(95-138(221)222)68-66-195(64-62-193)94-137(219)220)145(226)180-112(38-24-56-172-161(167)168)146(227)187-119(85-125(163)204)154(235)188-120(86-126(164)205)153(234)186-116(79-99-27-11-7-12-28-99)150(231)181-111(35-18-20-53-162)149(230)192-140(98(3)201)157(238)183-114(49-51-135(215)216)147(228)182-113(48-50-134(213)214)148(229)190-121(159(240)241)83-103-42-46-107(203)47-43-103/h6-9,11-16,27-32,40-47,78,84,97-98,105,109-122,124,139-140,199-203H,1,10,17-26,33-39,48-77,79-83,85-96,162H2,2-5H3,(H2,163,204)(H2,164,205)(H,169,211)(H,170,206)(H,173,208)(H,174,223)(H,175,225)(H,176,224)(H,177,210)(H,178,209)(H,179,236)(H,180,226)(H,181,231)(H,182,228)(H,183,238)(H,184,232)(H,185,233)(H,186,234)(H,187,227)(H,188,235)(H,189,237)(H,190,229)(H,191,207)(H,192,230)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,240,241)(H4,165,166,171)(H4,167,168,172)/t97-,98-,105+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,124?,139+,140+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
26n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015512
PNG
(CHEMBL3265314)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C86H130N18O22S/c1-7-28-102-29-13-17-62(102)53-93-78(110)64-45-59(47-70(119-5)76(64)120-6)16-15-44-127-71-50-74(108)104(84(71)116)30-11-9-10-20-72(106)91-27-33-122-35-37-124-39-41-126-43-42-125-40-38-123-36-34-121-32-25-73(107)97-66(48-60-51-89-54-94-60)80(112)96-57(4)77(109)101-75(56(3)8-2)82(114)99-67(46-58-21-23-63(105)24-22-58)83(115)103-31-14-19-69(103)81(113)98-65(18-12-26-92-86(87)88)79(111)100-68(85(117)118)49-61-52-90-55-95-61/h7,21-24,45,47,51-52,54-57,62,65-69,71,75,105H,1,8-20,25-44,46,48-50,53H2,2-6H3,(H,89,94)(H,90,95)(H,91,106)(H,93,110)(H,96,112)(H,97,107)(H,98,113)(H,99,114)(H,100,111)(H,101,109)(H,117,118)(H4,87,88,92)/t56-,57-,62-,65-,66-,67-,68-,69-,71?,75-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
27n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015495
PNG
(CHEMBL3265041)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C101H140N22O21S2/c1-8-37-118-38-17-24-64(118)55-108-87(128)67-46-60(47-80(143-5)86(67)144-6)23-22-44-146-81-51-83(127)123(99(81)140)39-15-9-10-34-82(126)116-85(59(4)125)94(135)113-73(50-63-54-104-57-109-63)90(131)111-71(29-16-36-105-101(102)103)95(136)121-42-20-32-78(121)98(139)120-41-19-30-76(120)91(132)110-70(35-45-145-7)88(129)112-72(48-61-52-106-68-27-13-11-25-65(61)68)89(130)115-75(56-124)97(138)119-40-18-31-77(119)92(133)117-84(58(2)3)93(134)114-74(96(137)122-43-21-33-79(122)100(141)142)49-62-53-107-69-28-14-12-26-66(62)69/h8,11-14,25-28,46-47,52-54,57-59,64,70-79,81,84-85,106-107,124-125H,1,9-10,15-24,29-45,48-51,55-56H2,2-7H3,(H,104,109)(H,108,128)(H,110,132)(H,111,131)(H,112,129)(H,113,135)(H,114,134)(H,115,130)(H,116,126)(H,117,133)(H,141,142)(H4,102,103,105)/t59-,64+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,81?,84+,85+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
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UniChem
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PubMed
27n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015500
PNG
(CHEMBL3265046)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C75H108N18O16S/c1-7-29-91-30-14-18-51(91)42-82-67(99)53-34-48(36-59(108-5)65(53)109-6)17-16-33-110-60-39-63(97)93(73(60)105)31-11-9-10-21-61(95)80-27-13-22-62(96)86-55(37-49-40-78-43-83-49)69(101)85-46(4)66(98)90-64(45(3)8-2)71(103)88-56(35-47-23-25-52(94)26-24-47)72(104)92-32-15-20-58(92)70(102)87-54(19-12-28-81-75(76)77)68(100)89-57(74(106)107)38-50-41-79-44-84-50/h7,23-26,34,36,40-41,43-46,51,54-58,60,64,94H,1,8-22,27-33,35,37-39,42H2,2-6H3,(H,78,83)(H,79,84)(H,80,95)(H,82,99)(H,85,101)(H,86,96)(H,87,102)(H,88,103)(H,89,100)(H,90,98)(H,106,107)(H4,76,77,81)/t45-,46-,51-,54-,55-,56-,57-,58-,60?,64-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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UniChem
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28n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015501
PNG
(CHEMBL3265047)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C77H112N18O18S/c1-7-27-93-28-13-17-53(93)43-84-69(101)55-35-50(37-61(110-5)67(55)111-6)16-15-34-114-62-40-65(99)95(75(62)107)29-11-9-10-20-63(97)82-26-31-112-32-33-113-44-64(98)88-57(38-51-41-80-45-85-51)71(103)87-48(4)68(100)92-66(47(3)8-2)73(105)90-58(36-49-21-23-54(96)24-22-49)74(106)94-30-14-19-60(94)72(104)89-56(18-12-25-83-77(78)79)70(102)91-59(76(108)109)39-52-42-81-46-86-52/h7,21-24,35,37,41-42,45-48,53,56-60,62,66,96H,1,8-20,25-34,36,38-40,43-44H2,2-6H3,(H,80,85)(H,81,86)(H,82,97)(H,84,101)(H,87,103)(H,88,98)(H,89,104)(H,90,105)(H,91,102)(H,92,100)(H,108,109)(H4,78,79,83)/t47-,48-,53-,56-,57-,58-,59-,60-,62?,66-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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UniChem

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PubMed
30n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015518
PNG
(CHEMBL3265318)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([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](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C165H245N37O51S/c1-6-58-201-59-25-34-109(201)92-178-146(227)112-82-108(88-127(246-4)145(112)247-5)33-26-81-254-128-91-137(216)202(162(128)243)60-22-10-17-39-131(210)174-57-70-249-72-74-251-76-78-253-80-79-252-77-75-250-73-71-248-69-52-132(211)195-143(101(2)204)160(241)193-122(85-105-31-15-9-16-32-105)156(237)189-121(84-104-29-13-8-14-30-104)155(236)188-119(86-106-40-44-110(206)45-41-106)148(229)179-93-133(212)177-94-134(213)182-126(100-203)159(240)183-113(37-23-55-175-164(169)170)147(228)180-95-135(214)181-114(36-19-21-54-173-136(215)96-197-61-63-198(97-140(221)222)65-67-200(99-142(225)226)68-66-199(64-62-197)98-141(223)224)149(230)184-116(38-24-56-176-165(171)172)150(231)191-123(89-129(167)208)158(239)192-124(90-130(168)209)157(238)190-120(83-103-27-11-7-12-28-103)154(235)185-115(35-18-20-53-166)153(234)196-144(102(3)205)161(242)187-118(49-51-139(219)220)151(232)186-117(48-50-138(217)218)152(233)194-125(163(244)245)87-107-42-46-111(207)47-43-107/h6-9,11-16,27-32,40-47,82,88,101-102,109,113-126,128,143-144,203-207H,1,10,17-26,33-39,48-81,83-87,89-100,166H2,2-5H3,(H2,167,208)(H2,168,209)(H,173,215)(H,174,210)(H,177,212)(H,178,227)(H,179,229)(H,180,228)(H,181,214)(H,182,213)(H,183,240)(H,184,230)(H,185,235)(H,186,232)(H,187,242)(H,188,236)(H,189,237)(H,190,238)(H,191,231)(H,192,239)(H,193,241)(H,194,233)(H,195,211)(H,196,234)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,244,245)(H4,169,170,175)(H4,171,172,176)/t101-,102-,109+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,128?,143+,144+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
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UniChem

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Article
PubMed
36n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015524
PNG
(CHEMBL3265319)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([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](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C169H253N37O53S/c1-6-58-205-59-25-34-113(205)96-182-150(231)116-86-112(92-131(250-4)149(116)251-5)33-26-85-260-132-95-141(220)206(166(132)247)60-22-10-17-39-135(214)178-57-70-253-72-74-255-76-78-257-80-82-259-84-83-258-81-79-256-77-75-254-73-71-252-69-52-136(215)199-147(105(2)208)164(245)197-126(89-109-31-15-9-16-32-109)160(241)193-125(88-108-29-13-8-14-30-108)159(240)192-123(90-110-40-44-114(210)45-41-110)152(233)183-97-137(216)181-98-138(217)186-130(104-207)163(244)187-117(37-23-55-179-168(173)174)151(232)184-99-139(218)185-118(36-19-21-54-177-140(219)100-201-61-63-202(101-144(225)226)65-67-204(103-146(229)230)68-66-203(64-62-201)102-145(227)228)153(234)188-120(38-24-56-180-169(175)176)154(235)195-127(93-133(171)212)162(243)196-128(94-134(172)213)161(242)194-124(87-107-27-11-7-12-28-107)158(239)189-119(35-18-20-53-170)157(238)200-148(106(3)209)165(246)191-122(49-51-143(223)224)155(236)190-121(48-50-142(221)222)156(237)198-129(167(248)249)91-111-42-46-115(211)47-43-111/h6-9,11-16,27-32,40-47,86,92,105-106,113,117-130,132,147-148,207-211H,1,10,17-26,33-39,48-85,87-91,93-104,170H2,2-5H3,(H2,171,212)(H2,172,213)(H,177,219)(H,178,214)(H,181,216)(H,182,231)(H,183,233)(H,184,232)(H,185,218)(H,186,217)(H,187,244)(H,188,234)(H,189,239)(H,190,236)(H,191,246)(H,192,240)(H,193,241)(H,194,242)(H,195,235)(H,196,243)(H,197,245)(H,198,237)(H,199,215)(H,200,238)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,248,249)(H4,173,174,179)(H4,175,176,180)/t105-,106-,113+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,132?,147+,148+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
43n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015526
PNG
(CHEMBL3265320)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([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](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C173H261N37O55S/c1-6-58-209-59-25-34-117(209)100-186-154(235)120-90-116(96-135(254-4)153(120)255-5)33-26-89-266-136-99-145(224)210(170(136)251)60-22-10-17-39-139(218)182-57-70-257-72-74-259-76-78-261-80-82-263-84-86-265-88-87-264-85-83-262-81-79-260-77-75-258-73-71-256-69-52-140(219)203-151(109(2)212)168(249)201-130(93-113-31-15-9-16-32-113)164(245)197-129(92-112-29-13-8-14-30-112)163(244)196-127(94-114-40-44-118(214)45-41-114)156(237)187-101-141(220)185-102-142(221)190-134(108-211)167(248)191-121(37-23-55-183-172(177)178)155(236)188-103-143(222)189-122(36-19-21-54-181-144(223)104-205-61-63-206(105-148(229)230)65-67-208(107-150(233)234)68-66-207(64-62-205)106-149(231)232)157(238)192-124(38-24-56-184-173(179)180)158(239)199-131(97-137(175)216)166(247)200-132(98-138(176)217)165(246)198-128(91-111-27-11-7-12-28-111)162(243)193-123(35-18-20-53-174)161(242)204-152(110(3)213)169(250)195-126(49-51-147(227)228)159(240)194-125(48-50-146(225)226)160(241)202-133(171(252)253)95-115-42-46-119(215)47-43-115/h6-9,11-16,27-32,40-47,90,96,109-110,117,121-134,136,151-152,211-215H,1,10,17-26,33-39,48-89,91-95,97-108,174H2,2-5H3,(H2,175,216)(H2,176,217)(H,181,223)(H,182,218)(H,185,220)(H,186,235)(H,187,237)(H,188,236)(H,189,222)(H,190,221)(H,191,248)(H,192,238)(H,193,243)(H,194,240)(H,195,250)(H,196,244)(H,197,245)(H,198,246)(H,199,239)(H,200,247)(H,201,249)(H,202,241)(H,203,219)(H,204,242)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,252,253)(H4,177,178,183)(H4,179,180,184)/t109-,110-,117+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,136?,151+,152+/m1/s1
Reactome pathway
KEGG

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45n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015530
PNG
(CHEMBL3265322)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C104H160N24O28S/c1-7-32-126-33-15-19-74(126)61-112-95(141)76-53-71(55-83(151-5)93(76)152-6)18-17-52-157-84-58-88(133)128(102(84)148)34-13-9-10-23-85(130)110-31-45-154-47-49-156-51-50-155-48-46-153-44-28-86(131)116-77(20-11-12-29-109-87(132)62-122-36-38-123(63-89(134)135)40-42-125(65-91(138)139)43-41-124(39-37-122)64-90(136)137)96(142)118-79(56-72-59-107-66-113-72)98(144)115-69(4)94(140)121-92(68(3)8-2)100(146)119-80(54-70-24-26-75(129)27-25-70)101(147)127-35-16-22-82(127)99(145)117-78(21-14-30-111-104(105)106)97(143)120-81(103(149)150)57-73-60-108-67-114-73/h7,24-27,53,55,59-60,66-69,74,77-82,84,92,129H,1,8-23,28-52,54,56-58,61-65H2,2-6H3,(H,107,113)(H,108,114)(H,109,132)(H,110,130)(H,112,141)(H,115,144)(H,116,131)(H,117,145)(H,118,142)(H,119,146)(H,120,143)(H,121,140)(H,134,135)(H,136,137)(H,138,139)(H,149,150)(H4,105,106,111)/t68-,69-,74-,77-,78-,79-,80-,81-,82-,84?,92-/m0/s1
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KEGG

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52n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015513
PNG
(CHEMBL3265315)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C90H138N18O24S/c1-7-28-106-29-13-17-66(106)57-97-82(114)68-49-63(51-74(123-5)80(68)124-6)16-15-48-133-75-54-78(112)108(88(75)120)30-11-9-10-20-76(110)95-27-33-126-35-37-128-39-41-130-43-45-132-47-46-131-44-42-129-40-38-127-36-34-125-32-25-77(111)101-70(52-64-55-93-58-98-64)84(116)100-61(4)81(113)105-79(60(3)8-2)86(118)103-71(50-62-21-23-67(109)24-22-62)87(119)107-31-14-19-73(107)85(117)102-69(18-12-26-96-90(91)92)83(115)104-72(89(121)122)53-65-56-94-59-99-65/h7,21-24,49,51,55-56,58-61,66,69-73,75,79,109H,1,8-20,25-48,50,52-54,57H2,2-6H3,(H,93,98)(H,94,99)(H,95,110)(H,97,114)(H,100,116)(H,101,111)(H,102,117)(H,103,118)(H,104,115)(H,105,113)(H,121,122)(H4,91,92,96)/t60-,61-,66-,69-,70-,71-,72-,73-,75?,79-/m0/s1
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54n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015531
PNG
(CHEMBL3265323)
Show SMILES COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCC[n+]3c(C)cc(\C=C\C=C\c4ccc(cc4)N(C)C)cc3C)C(=O)N[C@@H]([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](Cc3ccc(O)cc3)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC |r|
Show InChI InChI=1S/C169H235N37O44S/c1-10-67-204-68-31-42-114(204)92-180-150(230)117-82-112(88-132(249-8)149(117)250-9)41-32-79-251-133-91-141(219)206(166(133)246)70-27-14-21-47-136(214)197-147(103(4)208)164(244)195-127(85-108-38-19-13-20-39-108)160(240)191-126(84-107-36-17-12-18-37-107)159(239)190-124(86-109-50-56-115(210)57-51-109)152(232)181-93-137(215)179-94-138(216)184-131(100-207)163(243)185-118(45-29-65-177-168(172)173)151(231)182-95-139(217)183-119(43-24-26-64-176-140(218)96-200-71-73-201(97-144(224)225)75-77-203(99-146(228)229)78-76-202(74-72-200)98-145(226)227)153(233)186-121(46-30-66-178-169(174)175)154(234)193-128(89-134(170)212)162(242)194-129(90-135(171)213)161(241)192-125(83-106-34-15-11-16-35-106)158(238)187-120(44-25-28-69-205-101(2)80-111(81-102(205)3)40-23-22-33-105-48-54-113(55-49-105)199(6)7)157(237)198-148(104(5)209)165(245)189-123(61-63-143(222)223)155(235)188-122(60-62-142(220)221)156(236)196-130(167(247)248)87-110-52-58-116(211)59-53-110/h10-13,15-20,22-23,33-40,48-59,80-82,88,103-104,114,118-131,133,147-148,207-209H,1,14,21,24-32,41-47,60-79,83-87,89-100H2,2-9H3,(H40-,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,210,211,212,213,214,215,216,217,218,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,247,248)/p+1/t103-,104-,114+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,133?,147+,148+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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64n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015535
PNG
(CHEMBL3265327)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C55H102N20O13S/c1-30(2)29-39(50(84)73-38(22-28-89-5)52(86)75-27-12-17-40(75)53(87)88)74-47(81)33(14-7-9-24-57)68-48(82)36(18-20-41(58)76)71-46(80)35(16-11-26-66-55(63)64)69-44(78)32(13-6-8-23-56)67-45(79)34(15-10-25-65-54(61)62)70-49(83)37(19-21-42(59)77)72-51(85)43(60)31(3)4/h30-40,43H,6-29,56-57,60H2,1-5H3,(H2,58,76)(H2,59,77)(H,67,79)(H,68,82)(H,69,78)(H,70,83)(H,71,80)(H,72,85)(H,73,84)(H,74,81)(H,87,88)(H4,61,62,65)(H4,63,64,66)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
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KEGG

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>1.00E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015536
PNG
(CHEMBL3265328)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C52H101N27O11/c53-21-3-1-12-30(72-39(81)29(55)11-5-23-67-48(57)58)40(82)73-31(13-2-4-22-54)42(84)77-35(16-8-26-70-51(63)64)46(88)79-28-10-18-37(79)45(87)76-34(19-20-38(56)80)44(86)75-32(14-6-24-68-49(59)60)41(83)74-33(15-7-25-69-50(61)62)43(85)78-36(47(89)90)17-9-27-71-52(65)66/h29-37H,1-28,53-55H2,(H2,56,80)(H,72,81)(H,73,82)(H,74,83)(H,75,86)(H,76,87)(H,77,84)(H,78,85)(H,89,90)(H4,57,58,67)(H4,59,60,68)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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KEGG

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>1.00E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015534
PNG
(CHEMBL3265326)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C41H60N14O9/c1-4-22(2)33(54-34(57)23(3)50-35(58)28(42)16-25-18-45-20-48-25)38(61)52-30(15-24-9-11-27(56)12-10-24)39(62)55-14-6-8-32(55)37(60)51-29(7-5-13-47-41(43)44)36(59)53-31(40(63)64)17-26-19-46-21-49-26/h9-12,18-23,28-33,56H,4-8,13-17,42H2,1-3H3,(H,45,48)(H,46,49)(H,50,58)(H,51,60)(H,52,61)(H,53,59)(H,54,57)(H,63,64)(H4,43,44,47)/t22-,23-,28-,29-,30-,31-,32-,33-/m0/s1
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KEGG

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>1.00E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50015533
PNG
(CHEMBL3265325)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)O\N=C\c1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r|
Show InChI InChI=1S/C87H133FN20O22SSi/c1-10-54(2)73(79(118)104-66(44-56-22-26-60(109)27-23-56)80(119)107-35-17-20-68(107)78(117)102-64(19-16-32-95-84(90)91)76(115)105-67(83(123)124)46-59-50-93-53-98-59)106-74(113)55(3)100-77(116)65(45-58-49-92-52-97-58)103-75(114)63(18-13-14-31-96-85(125)130-99-48-57-24-28-61(29-25-57)132(88,86(4,5)6)87(7,8)9)101-71(111)30-36-126-38-40-128-42-43-129-41-39-127-37-33-94-70(110)21-12-11-15-34-108-72(112)47-69(81(108)120)131-51-62(89)82(121)122/h22-29,48-50,52-55,62-69,73,109H,10-21,30-47,51,89H2,1-9H3,(H,92,97)(H,93,98)(H,94,110)(H,96,125)(H,100,116)(H,101,111)(H,102,117)(H,103,114)(H,104,118)(H,105,115)(H,106,113)(H,121,122)(H,123,124)(H4,90,91,95)/b99-48+/t54-,55-,62-,63-,64-,65-,66-,67-,68-,69?,73-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2 receptor transfected in HEK cells


J Med Chem 57: 4368-81 (2014)


Article DOI: 10.1021/jm5004123
BindingDB Entry DOI: 10.7270/Q2697543
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 60n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293016
PNG
(CHEMBL453536 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc2ccccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-20-25-15-17-42(23-29(25)21-35(34)47-2)16-14-24-8-11-30(12-9-24)40-36(43)27-10-13-31(38(45)48-3)33(19-27)41-37(44)28-18-26-6-4-5-7-32(26)39-22-28/h4-13,18-22H,14-17,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a 119n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293013
PNG
(CHEMBL455275 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-25-15-18-42(23-29(25)22-35(34)47-2)17-14-24-6-10-30(11-7-24)40-36(43)28-8-12-31(38(45)48-3)33(20-28)41-37(44)27-9-13-32-26(19-27)5-4-16-39-32/h4-13,16,19-22H,14-15,17-18,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a 179n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293014
PNG
(CHEMBL506278 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C37H35N5O6/c1-46-33-19-24-15-17-42(22-26(24)20-34(33)47-2)16-14-23-8-11-27(12-9-23)39-35(43)25-10-13-28(37(45)48-3)31(18-25)41-36(44)32-21-38-29-6-4-5-7-30(29)40-32/h4-13,18-21H,14-17,22H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 183n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 193n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 223n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 225n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 250n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293022
PNG
(CHEMBL446339 | N-(5-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1ccc(cc1NC(=O)c1cnc2ccccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C37H36N4O5/c1-44-33-13-10-27(19-32(33)40-37(43)28-18-26-6-4-5-7-31(26)38-22-28)36(42)39-30-11-8-24(9-12-30)14-16-41-17-15-25-20-34(45-2)35(46-3)21-29(25)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,42)(H,40,43)
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n/an/a 317n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293012
PNG
(CHEMBL457439 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc(C)cn1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C34H35N5O6/c1-21-18-36-29(19-35-21)33(41)38-28-15-24(7-10-27(28)34(42)45-4)32(40)37-26-8-5-22(6-9-26)11-13-39-14-12-23-16-30(43-2)31(44-3)17-25(23)20-39/h5-10,15-19H,11-14,20H2,1-4H3,(H,37,40)(H,38,41)
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n/an/a 552n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293011
PNG
(CHEMBL501349 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnccn1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C33H33N5O6/c1-42-29-17-22-11-15-38(20-24(22)18-30(29)43-2)14-10-21-4-7-25(8-5-21)36-31(39)23-6-9-26(33(41)44-3)27(16-23)37-32(40)28-19-34-12-13-35-28/h4-9,12-13,16-19H,10-11,14-15,20H2,1-3H3,(H,36,39)(H,37,40)
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n/an/a 632n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293021
PNG
(CHEMBL506742 | N-(5-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(NC(=O)c5cnc6ccccc6c5)c(OC)c(OC)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-19-25-14-16-42(23-29(25)21-34(33)46-2)15-13-24-9-11-30(12-10-24)40-37(43)27-18-32(36(48-4)35(20-27)47-3)41-38(44)28-17-26-7-5-6-8-31(26)39-22-28/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,43)(H,41,44)
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n/an/a 858n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 916n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293020
PNG
(CHEMBL453516 | N-(3-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1cc(NC(=O)c2cnc3ccccc3c2)cc(c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C37H36N4O5/c1-44-32-18-27(17-31(21-32)40-37(43)28-16-26-6-4-5-7-33(26)38-22-28)36(42)39-30-10-8-24(9-11-30)12-14-41-15-13-25-19-34(45-2)35(46-3)20-29(25)23-41/h4-11,16-22H,12-15,23H2,1-3H3,(H,39,42)(H,40,43)
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n/an/a 977n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50013920
PNG
(3-[(R)-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-p...)
Show SMILES CN(C)C(=O)CCS[C@H](SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293019
PNG
(CHEMBL456361 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cccnc1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C34H34N4O6/c1-42-30-18-23-13-16-38(21-26(23)19-31(30)43-2)15-12-22-6-9-27(10-7-22)36-32(39)24-8-11-28(34(41)44-3)29(17-24)37-33(40)25-5-4-14-35-20-25/h4-11,14,17-20H,12-13,15-16,21H2,1-3H3,(H,36,39)(H,37,40)
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n/an/a 1.02E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293018
PNG
(CHEMBL500094 | N-(5-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C)c(NC(=O)c5cnc6ccccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H36N4O4/c1-24-8-11-28(19-33(24)40-37(43)29-18-27-6-4-5-7-32(27)38-22-29)36(42)39-31-12-9-25(10-13-31)14-16-41-17-15-26-20-34(44-2)35(45-3)21-30(26)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,42)(H,40,43)
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n/an/a 1.99E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
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