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Compile Data Set for Download or QSAR

Found 228 hits with Last Name = 'huebner' and Initial = 'h'   
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
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50121335
PNG
(CHEMBL3622099)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
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0.720n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
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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0.960n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50246607
PNG
(CHEMBL4083241)
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1.60n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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4.90n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(3) 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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6.80n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50121337
PNG
(CHEMBL3622097)
Show SMILES Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C22H27BrN4/c23-19-5-7-20(8-6-19)24-10-12-27-15-13-26(14-16-27)11-9-18-17-25-22-4-2-1-3-21(18)22/h1-8,17,24-25H,9-16H2
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20n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246733
PNG
(CHEMBL4100938)
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23n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246733
PNG
(CHEMBL4100938)
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41n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121337
PNG
(CHEMBL3622097)
Show SMILES Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C22H27BrN4/c23-19-5-7-20(8-6-19)24-10-12-27-15-13-26(14-16-27)11-9-18-17-25-22-4-2-1-3-21(18)22/h1-8,17,24-25H,9-16H2
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48n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121335
PNG
(CHEMBL3622099)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
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51n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121337
PNG
(CHEMBL3622097)
Show SMILES Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C22H27BrN4/c23-19-5-7-20(8-6-19)24-10-12-27-15-13-26(14-16-27)11-9-18-17-25-22-4-2-1-3-21(18)22/h1-8,17,24-25H,9-16H2
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53n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121335
PNG
(CHEMBL3622099)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
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58n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246627
PNG
(CHEMBL4065555)
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63n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50121335
PNG
(CHEMBL3622099)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
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89n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121336
PNG
(CHEMBL3622098)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C26H36N4O/c1-3-13-30(23-8-10-24(31-2)11-9-23)20-19-29-17-15-28(16-18-29)14-12-22-21-27-26-7-5-4-6-25(22)26/h4-11,21,27H,3,12-20H2,1-2H3
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120n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246627
PNG
(CHEMBL4065555)
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140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246733
PNG
(CHEMBL4100938)
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140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246652
PNG
(CHEMBL4102555)
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170n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50246675
PNG
(CHEMBL4099673)
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200n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50121337
PNG
(CHEMBL3622097)
Show SMILES Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C22H27BrN4/c23-19-5-7-20(8-6-19)24-10-12-27-15-13-26(14-16-27)11-9-18-17-25-22-4-2-1-3-21(18)22/h1-8,17,24-25H,9-16H2
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200n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246652
PNG
(CHEMBL4102555)
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210n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121339
PNG
(CHEMBL3622095)
Show SMILES CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C24H31BrN4/c1-2-11-29(23-9-7-21(25)8-10-23)17-16-27-12-14-28(15-13-27)19-22-18-20-5-3-4-6-24(20)26-22/h3-10,18,26H,2,11-17,19H2,1H3
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220n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246627
PNG
(CHEMBL4065555)
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230n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50121335
PNG
(CHEMBL3622099)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
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250n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50121336
PNG
(CHEMBL3622098)
Show SMILES CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C26H36N4O/c1-3-13-30(23-8-10-24(31-2)11-9-23)20-19-29-17-15-28(16-18-29)14-12-22-21-27-26-7-5-4-6-25(22)26/h4-11,21,27H,3,12-20H2,1-2H3
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280n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C163H247N45O41/c1-80(2)60-107(185-123(216)74-177-135(222)88(17)181-142(229)108(61-81(3)4)191-140(227)104(50-36-56-173-162(169)248)187-145(232)112(66-96-71-171-79-180-96)195-158(245)133(91(20)212)205-156(243)130(86(13)14)201-148(235)111(183-92(21)213)65-95-70-175-100-46-30-28-44-97(95)100)143(230)192-109(62-82(5)6)144(231)198-117(78-210)150(237)188-105(51-37-57-174-163(170)249)141(228)197-116(77-209)137(224)178-72-122(215)176-73-124(217)199-128(84(9)10)155(242)202-129(85(11)12)154(241)189-103(49-33-35-55-172-161(167)168)138(225)186-102(48-32-34-54-164)139(226)194-113(68-121(165)214)146(233)193-110(64-94-42-26-23-27-43-94)147(234)203-131(87(15)16)160(247)207-59-38-52-118(207)151(238)204-132(90(19)211)157(244)196-114(69-126(219)220)149(236)200-127(83(7)8)153(240)179-75-125(218)206-58-39-53-119(206)159(246)208-76-115-99(98-45-29-31-47-101(98)184-115)67-120(208)152(239)182-89(18)136(223)190-106(134(166)221)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,102-114,116-120,127-133,175,184,209-212H,32-39,48-69,72-78,164H2,1-21H3,(H2,165,214)(H2,166,221)(H,171,180)(H,176,215)(H,177,222)(H,178,224)(H,179,240)(H,181,229)(H,182,239)(H,183,213)(H,185,216)(H,186,225)(H,187,232)(H,188,237)(H,189,241)(H,190,223)(H,191,227)(H,192,230)(H,193,233)(H,194,226)(H,195,245)(H,196,244)(H,197,228)(H,198,231)(H,199,217)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,219,220)(H4,167,168,172)(H3,169,173,248)(H3,170,174,249)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,116-,117-,118-,119-,120?,127-,128-,129-,130-,131-,132-,133-/m0/s1
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330n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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350n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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380n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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380n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246628
PNG
(CHEMBL4093215)
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380n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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390n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121338
PNG
(CHEMBL3622096)
Show SMILES COc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C23H30N4O/c1-28-21-8-6-20(7-9-21)24-11-13-27-16-14-26(15-17-27)12-10-19-18-25-23-5-3-2-4-22(19)23/h2-9,18,24-25H,10-17H2,1H3
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430n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50121337
PNG
(CHEMBL3622097)
Show SMILES Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C22H27BrN4/c23-19-5-7-20(8-6-19)24-10-12-27-15-13-26(14-16-27)11-9-18-17-25-22-4-2-1-3-21(18)22/h1-8,17,24-25H,9-16H2
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480n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121340
PNG
(CHEMBL3622094)
Show SMILES CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C25H34N4O/c1-3-12-29(23-8-10-24(30-2)11-9-23)18-17-27-13-15-28(16-14-27)20-22-19-21-6-4-5-7-25(21)26-22/h4-11,19,26H,3,12-18,20H2,1-2H3
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520n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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550n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50121339
PNG
(CHEMBL3622095)
Show SMILES CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C24H31BrN4/c1-2-11-29(23-9-7-21(25)8-10-23)17-16-27-12-14-28(15-13-27)19-22-18-20-5-3-4-6-24(20)26-22/h3-10,18,26H,2,11-17,19H2,1H3
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600n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50121338
PNG
(CHEMBL3622096)
Show SMILES COc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
Show InChI InChI=1S/C23H30N4O/c1-28-21-8-6-20(7-9-21)24-11-13-27-16-14-26(15-17-27)12-10-19-18-25-23-5-3-2-4-22(19)23/h2-9,18,24-25H,10-17H2,1H3
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620n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C163H247N45O41/c1-80(2)60-107(185-123(216)74-177-135(222)88(17)181-142(229)108(61-81(3)4)191-140(227)104(50-36-56-173-162(169)248)187-145(232)112(66-96-71-171-79-180-96)195-158(245)133(91(20)212)205-156(243)130(86(13)14)201-148(235)111(183-92(21)213)65-95-70-175-100-46-30-28-44-97(95)100)143(230)192-109(62-82(5)6)144(231)198-117(78-210)150(237)188-105(51-37-57-174-163(170)249)141(228)197-116(77-209)137(224)178-72-122(215)176-73-124(217)199-128(84(9)10)155(242)202-129(85(11)12)154(241)189-103(49-33-35-55-172-161(167)168)138(225)186-102(48-32-34-54-164)139(226)194-113(68-121(165)214)146(233)193-110(64-94-42-26-23-27-43-94)147(234)203-131(87(15)16)160(247)207-59-38-52-118(207)151(238)204-132(90(19)211)157(244)196-114(69-126(219)220)149(236)200-127(83(7)8)153(240)179-75-125(218)206-58-39-53-119(206)159(246)208-76-115-99(98-45-29-31-47-101(98)184-115)67-120(208)152(239)182-89(18)136(223)190-106(134(166)221)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,102-114,116-120,127-133,175,184,209-212H,32-39,48-69,72-78,164H2,1-21H3,(H2,165,214)(H2,166,221)(H,171,180)(H,176,215)(H,177,222)(H,178,224)(H,179,240)(H,181,229)(H,182,239)(H,183,213)(H,185,216)(H,186,225)(H,187,232)(H,188,237)(H,189,241)(H,190,223)(H,191,227)(H,192,230)(H,193,233)(H,194,226)(H,195,245)(H,196,244)(H,197,228)(H,198,231)(H,199,217)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,219,220)(H4,167,168,172)(H3,169,173,248)(H3,170,174,249)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,116-,117-,118-,119-,120?,127-,128-,129-,130-,131-,132-,133-/m0/s1
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620n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C163H247N45O41/c1-80(2)60-107(185-123(216)74-177-135(222)88(17)181-142(229)108(61-81(3)4)191-140(227)104(50-36-56-173-162(169)248)187-145(232)112(66-96-71-171-79-180-96)195-158(245)133(91(20)212)205-156(243)130(86(13)14)201-148(235)111(183-92(21)213)65-95-70-175-100-46-30-28-44-97(95)100)143(230)192-109(62-82(5)6)144(231)198-117(78-210)150(237)188-105(51-37-57-174-163(170)249)141(228)197-116(77-209)137(224)178-72-122(215)176-73-124(217)199-128(84(9)10)155(242)202-129(85(11)12)154(241)189-103(49-33-35-55-172-161(167)168)138(225)186-102(48-32-34-54-164)139(226)194-113(68-121(165)214)146(233)193-110(64-94-42-26-23-27-43-94)147(234)203-131(87(15)16)160(247)207-59-38-52-118(207)151(238)204-132(90(19)211)157(244)196-114(69-126(219)220)149(236)200-127(83(7)8)153(240)179-75-125(218)206-58-39-53-119(206)159(246)208-76-115-99(98-45-29-31-47-101(98)184-115)67-120(208)152(239)182-89(18)136(223)190-106(134(166)221)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,102-114,116-120,127-133,175,184,209-212H,32-39,48-69,72-78,164H2,1-21H3,(H2,165,214)(H2,166,221)(H,171,180)(H,176,215)(H,177,222)(H,178,224)(H,179,240)(H,181,229)(H,182,239)(H,183,213)(H,185,216)(H,186,225)(H,187,232)(H,188,237)(H,189,241)(H,190,223)(H,191,227)(H,192,230)(H,193,233)(H,194,226)(H,195,245)(H,196,244)(H,197,228)(H,198,231)(H,199,217)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,219,220)(H4,167,168,172)(H3,169,173,248)(H3,170,174,249)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,116-,117-,118-,119-,120?,127-,128-,129-,130-,131-,132-,133-/m0/s1
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630n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246628
PNG
(CHEMBL4093215)
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690n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246629
PNG
(CHEMBL4073256)
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740n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246629
PNG
(CHEMBL4073256)
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780n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246628
PNG
(CHEMBL4093215)
PDB

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790n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246727
PNG
(CHEMBL4075227)
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830n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121343
PNG
(CHEMBL3622103)
Show SMILES CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-11-29(19-21-7-9-23(26)10-8-21)15-12-28-13-16-30(17-14-28)20-24-18-22-5-3-4-6-25(22)27-24/h3-10,18,27H,2,11-17,19-20H2,1H3
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920n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50121341
PNG
(CHEMBL3622093)
Show SMILES Brc1ccc(NCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
Show InChI InChI=1S/C21H25BrN4/c22-18-5-7-19(8-6-18)23-9-10-25-11-13-26(14-12-25)16-20-15-17-3-1-2-4-21(17)24-20/h1-8,15,23-24H,9-14,16H2
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920n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246718
PNG
(CHEMBL4085150)
PDB

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930n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50121343
PNG
(CHEMBL3622103)
Show SMILES CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(Br)cc1
Show InChI InChI=1S/C25H33BrN4/c1-2-11-29(19-21-7-9-23(26)10-8-21)15-12-28-13-16-30(17-14-28)20-24-18-22-5-3-4-6-25(22)27-24/h3-10,18,27H,2,11-17,19-20H2,1H3
UniProtKB/SwissProt

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930n/an/an/an/an/an/an/an/a



Universit degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells


ACS Med Chem Lett 6: 882-7 (2015)


BindingDB Entry DOI: 10.7270/Q2708376
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246640
PNG
(CHEMBL4064668)
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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980n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
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