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Compile Data Set for Download or QSAR

Found 2758 hits with Last Name = 'tu' and Initial = 'z'   
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
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418929
PNG
(CHEMBL1807272)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(CCCC1)c1ccc(F)cc1
Show InChI InChI=1/C29H37ClFN3O2/c1-34(2)25-15-13-24(14-16-25)32-27(35)26(19-20-5-9-22(30)10-6-20)33-28(36)29(17-3-4-18-29)21-7-11-23(31)12-8-21/h5-12,24-26H,3-4,13-19H2,1-2H3,(H,32,35)(H,33,36)/t24-,25-,26-/s2
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0.0372n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418907
PNG
(CHEMBL1807267)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1/C27H33Cl2N3O2/c1-32(2)23-13-11-22(12-14-23)30-25(33)24(17-18-3-7-20(28)8-4-18)31-26(34)27(15-16-27)19-5-9-21(29)10-6-19/h3-10,22-24H,11-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,23-,24-/s2
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0.0398n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/s2
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0.0550n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)
BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/s2
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0.0550n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles


J Med Chem 53: 2825-35 (2010)


Article DOI: 10.1021/jm9017916
BindingDB Entry DOI: 10.7270/Q2542PJR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039613
PNG
((2R,3R)-3-(4-Phenyl-piperidin-1-yl)-1,2,3,4-tetrah...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/s2
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0.0550n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity to VAChT


Bioorg Med Chem 20: 4422-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.045
BindingDB Entry DOI: 10.7270/Q29K4C9C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418909
PNG
(CHEMBL1807270)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(CCC1)c1ccc(Cl)cc1
Show InChI InChI=1/C28H35Cl2N3O2/c1-33(2)24-14-12-23(13-15-24)31-26(34)25(18-19-4-8-21(29)9-5-19)32-27(35)28(16-3-17-28)20-6-10-22(30)11-7-20/h4-11,23-25H,3,12-18H2,1-2H3,(H,31,34)(H,32,35)/t23-,24-,25-/s2
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0.0955n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50039604
PNG
((+)-1''-(3-Iodo-benzyl)-4-phenyl-[1,3'']bipiperidi...)
Show SMILES O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C23H29IN2O/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339685
PNG
(4-(Thiophen-3-yl)-N-(4-(4-(2-(2-fluoroethoxy)pheny...)
Show SMILES FCCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)-c2ccsc2)CC1
Show InChI InChI=1S/C27H32FN3O2S/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32)
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0.170n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting


J Med Chem 54: 1555-64 (2011)


Article DOI: 10.1021/jm101323b
BindingDB Entry DOI: 10.7270/Q2WD40W0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418906
PNG
(CHEMBL1807266)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1/C25H31Cl2N3O2/c1-30(2)22-13-11-21(12-14-22)28-25(32)23(15-17-3-7-19(26)8-4-17)29-24(31)16-18-5-9-20(27)10-6-18/h3-10,21-23H,11-16H2,1-2H3,(H,28,32)(H,29,31)/t21-,22-,23-/s2
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0.182n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088159
PNG
(4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418914
PNG
(CHEMBL1807281)
Show SMILES OC1CCCCC1NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1/C23H26Cl2N2O3/c24-17-9-5-15(6-10-17)13-20(23(30)27-19-3-1-2-4-21(19)28)26-22(29)14-16-7-11-18(25)12-8-16/h5-12,19-21,28H,1-4,13-14H2,(H,26,29)(H,27,30)/t19?,20-,21?/s2
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0.209n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/s2
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0.220n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/s2
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0.220n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50046952
PNG
((3'R,4'R)-1'-(4-Fluoro-benzyl)-4-phenyl-[1,3']bipi...)
Show SMILES O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C23H29FN2O/c24-21-8-6-18(7-9-21)16-25-13-12-23(27)22(17-25)26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,20,22-23,27H,10-17H2/t22-,23-/s2
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0.220n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Binding affinity to VAChT


Bioorg Med Chem 20: 4422-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.045
BindingDB Entry DOI: 10.7270/Q29K4C9C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1
Show InChI InChI=1/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/s2
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0.234n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 3163-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.096
BindingDB Entry DOI: 10.7270/Q2K64KB0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1
Show InChI InChI=1/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/s2
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0.234n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418905
PNG
(CHEMBL1807273)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(CC1)c1ccc(F)cc1
Show InChI InChI=1/C27H33ClFN3O2/c1-32(2)23-13-11-22(12-14-23)30-25(33)24(17-18-3-7-20(28)8-4-18)31-26(34)27(15-16-27)19-5-9-21(29)10-6-19/h3-10,22-24H,11-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,23-,24-/s2
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0.240n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292908
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-bromobenzoyl)piperid...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1/C22H24BrNO2/c23-19-7-5-15(6-8-19)22(26)16-9-11-24(12-10-16)20-13-17-3-1-2-4-18(17)14-21(20)25/h1-8,16,20-21,25H,9-14H2/t20-,21-/s2
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0.25n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418910
PNG
(CHEMBL1807271)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(CCC1)c1ccc(F)cc1
Show InChI InChI=1/C28H35ClFN3O2/c1-33(2)24-14-12-23(13-15-24)31-26(34)25(18-19-4-8-21(29)9-5-19)32-27(35)28(16-3-17-28)20-6-10-22(30)11-7-20/h4-11,23-25H,3,12-18H2,1-2H3,(H,31,34)(H,32,35)/t23-,24-,25-/s2
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0.251n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088168
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418930
PNG
(CHEMBL1807278)
Show SMILES CC(CCO)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1/C21H24Cl2N2O3/c1-14(10-11-26)24-21(28)19(12-15-2-6-17(22)7-3-15)25-20(27)13-16-4-8-18(23)9-5-16/h2-9,14,19,26H,10-13H2,1H3,(H,24,28)(H,25,27)/t14?,19-/s2
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0.372n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)
BDBM50378728
PNG
(CHEMBL1204042)
Show SMILES Nc1cccc2C[C@@H](O)[C@@H](Cc12)N1CCC(CC1)C(=O)c1ccc(Br)s1
Show InChI InChI=1/C20H23BrN2O2S/c21-19-5-4-18(26-19)20(25)12-6-8-23(9-7-12)16-11-14-13(10-17(16)24)2-1-3-15(14)22/h1-5,12,16-17,24H,6-11,22H2/t16-,17-/s2
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0.410n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles


J Med Chem 53: 2825-35 (2010)


Article DOI: 10.1021/jm9017916
BindingDB Entry DOI: 10.7270/Q2542PJR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM81946
PNG
(CAS_96850-13-4 | LU 19,005 | LU 19-005)
Show SMILES CN[C@H]1C[C@@H](c2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/s2
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0.410n/an/an/an/an/an/an/an/a



University of Toronto

Curated by PDSP Ki Database




Mol Pharmacol 45: 125-35 (1994)


BindingDB Entry DOI: 10.7270/Q2NG4P5C
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292905
PNG
((2R,3R)-5-(3-iodoallyloxy)-3-(4-phenylpiperidin-1-...)
Show SMILES O[C@@H]1Cc2cccc(OC\C=C\I)c2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C24H28INO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-9,12,19,22-23,27H,10-11,13-17H2/b12-5+/t22-,23-/s2
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0.450n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50351964
PNG
(CHEMBL1822386)
Show SMILES O[C@H]1CN(Cc2ccc(F)cc2)CC[C@@H]1N1CCC(CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1/C24H28F2N2O2/c25-20-5-1-17(2-6-20)15-27-12-11-22(23(29)16-27)28-13-9-19(10-14-28)24(30)18-3-7-21(26)8-4-18/h1-8,19,22-23,29H,9-16H2/t22-,23-/s2
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0.480n/an/an/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting


J Med Chem 54: 5362-72 (2011)


Article DOI: 10.1021/jm200203f
BindingDB Entry DOI: 10.7270/Q2QC03VC
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292910
PNG
((+/-)-trans-2-Hydroxy-3-(4-(4-nitrobenzoyl)piperid...)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1/C22H24N2O4/c25-21-14-18-4-2-1-3-17(18)13-20(21)23-11-9-16(10-12-23)22(26)15-5-7-19(8-6-15)24(27)28/h1-8,16,20-21,25H,9-14H2/t20-,21-/s2
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0.480n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339686
PNG
(4-(2-Fluoroethoxy)-N-(4-(4-(2-(2-fluoroethoxy)phen...)
Show SMILES FCCOc1ccc(cc1)C(=O)NCCCCN1CCN(CC1)c1ccccc1OCCF
Show InChI InChI=1S/C25H33F2N3O3/c26-11-19-32-22-9-7-21(8-10-22)25(31)28-13-3-4-14-29-15-17-30(18-16-29)23-5-1-2-6-24(23)33-20-12-27/h1-2,5-10H,3-4,11-20H2,(H,28,31)
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0.520n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting


J Med Chem 54: 1555-64 (2011)


Article DOI: 10.1021/jm101323b
BindingDB Entry DOI: 10.7270/Q2WD40W0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418908
PNG
(CHEMBL1807268)
Show SMILES COc1ccc(C[C@@H](NC(=O)C2(CC2)c2ccc(Cl)cc2)C(=O)N[C@H]2CC[C@@H](CC2)N(C)C)cc1
Show InChI InChI=1/C28H36ClN3O3/c1-32(2)23-12-10-22(11-13-23)30-26(33)25(18-19-4-14-24(35-3)15-5-19)31-27(34)28(16-17-28)20-6-8-21(29)9-7-20/h4-9,14-15,22-23,25H,10-13,16-18H2,1-3H3,(H,30,33)(H,31,34)/t22-,23-,25-/s2
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0.525n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)
BDBM50378726
PNG
(CHEMBL1204040)
Show SMILES Nc1cccc2C[C@@H](O)[C@@H](Cc12)N1CCC(CC1)C(=O)c1ccc(Br)cc1
Show InChI InChI=1/C22H25BrN2O2/c23-17-6-4-14(5-7-17)22(27)15-8-10-25(11-9-15)20-13-18-16(12-21(20)26)2-1-3-19(18)24/h1-7,15,20-21,26H,8-13,24H2/t20-,21-/s2
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0.530n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles


J Med Chem 53: 2825-35 (2010)


Article DOI: 10.1021/jm9017916
BindingDB Entry DOI: 10.7270/Q2542PJR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)
BDBM50378723
PNG
(CHEMBL1204037)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(Br)s1
Show InChI InChI=1/C20H22BrNO2S/c21-19-6-5-18(25-19)20(24)13-7-9-22(10-8-13)16-11-14-3-1-2-4-15(14)12-17(16)23/h1-6,13,16-17,23H,7-12H2/t16-,17-/s2
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0.540n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles


J Med Chem 53: 2825-35 (2010)


Article DOI: 10.1021/jm9017916
BindingDB Entry DOI: 10.7270/Q2542PJR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418928
PNG
(CHEMBL1807259)
Show SMILES CN1CCN(CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1/C25H32Cl2N4O2/c1-30-13-15-31(16-14-30)12-2-11-28-25(33)23(17-19-3-7-21(26)8-4-19)29-24(32)18-20-5-9-22(27)10-6-20/h3-10,23H,2,11-18H2,1H3,(H,28,33)(H,29,32)/t23-/s2
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0.550n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418365
PNG
(CHEMBL1774024)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2(CC2)c2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1
Show InChI InChI=1/C26H29Cl2N3O2/c27-18-5-1-16(2-6-18)13-23(24(32)30-22-14-20-9-10-21(15-22)29-20)31-25(33)26(11-12-26)17-3-7-19(28)8-4-17/h1-8,20-23,29H,9-15H2,(H,30,32)(H,31,33)/t20-,21+,22+,23-/s2
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0.562n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 3163-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.096
BindingDB Entry DOI: 10.7270/Q2K64KB0
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50108984
PNG
(CHEMBL3597321)
Show SMILES OC1Cc2cccc(OCCF)c2CC1N1CCC(CC1)C(=O)c1ccc(F)cc1
Show InChI InChI=1/C24H27F2NO3/c25-10-13-30-23-3-1-2-18-14-22(28)21(15-20(18)23)27-11-8-17(9-12-27)24(29)16-4-6-19(26)7-5-16/h1-7,17,21-22,28H,8-15H2
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0.590n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis


Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged recombinant Aurora 1 (62 to 344) (unknown origin) expressed in baculovirus expression system by radiometric ass...


Eur J Med Chem 78: 65-71 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.027
BindingDB Entry DOI: 10.7270/Q2Z60QKP
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418924
PNG
(CHEMBL1807256)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)NC2CCCNCC2)cc1
Show InChI InChI=1/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/s2
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0.617n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339687
PNG
(4-(Dimethylamino)-N-(4-(4-(2-(2-fluoroethoxy)pheny...)
Show SMILES CN(C)c1ccc(cc1)C(=O)NCCCCN1CCN(CC1)c1ccccc1OCCF
Show InChI InChI=1S/C25H35FN4O2/c1-28(2)22-11-9-21(10-12-22)25(31)27-14-5-6-15-29-16-18-30(19-17-29)23-7-3-4-8-24(23)32-20-13-26/h3-4,7-12H,5-6,13-20H2,1-2H3,(H,27,31)
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0.650n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting


J Med Chem 54: 1555-64 (2011)


Article DOI: 10.1021/jm101323b
BindingDB Entry DOI: 10.7270/Q2WD40W0
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Torpedo californica)
BDBM50378724
PNG
(CHEMBL1204038)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(I)s1
Show InChI InChI=1/C20H22INO2S/c21-19-6-5-18(25-19)20(24)13-7-9-22(10-8-13)16-11-14-3-1-2-4-15(14)12-17(16)23/h1-6,13,16-17,23H,7-12H2/t16-,17-/s2
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0.660n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic synaptic vesicles


J Med Chem 53: 2825-35 (2010)


Article DOI: 10.1021/jm9017916
BindingDB Entry DOI: 10.7270/Q2542PJR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418913
PNG
(CHEMBL1807279)
Show SMILES OC1CCCC(C1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1/C23H26Cl2N2O3/c24-17-8-4-15(5-9-17)12-21(23(30)26-19-2-1-3-20(28)14-19)27-22(29)13-16-6-10-18(25)11-7-16/h4-11,19-21,28H,1-3,12-14H2,(H,26,30)(H,27,29)/t19?,20?,21-/s2
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0.676n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50292906
PNG
((2R,3R)-5-(3-fluoropropoxy)-3-(4-phenylpiperidin-1...)
Show SMILES O[C@@H]1Cc2cccc(OCCCF)c2C[C@H]1N1CCC(CC1)c1ccccc1
Show InChI InChI=1/C24H30FNO2/c25-12-5-15-28-24-9-4-8-20-16-23(27)22(17-21(20)24)26-13-10-19(11-14-26)18-6-2-1-3-7-18/h1-4,6-9,19,22-23,27H,5,10-17H2/t22-,23-/s2
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0.770n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry


J Med Chem 52: 1358-69 (2009)


Article DOI: 10.1021/jm8012344
BindingDB Entry DOI: 10.7270/Q26W9B3B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088164
PNG
((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50437713
PNG
(CHEMBL2409366)
Show SMILES CNc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1Cc2ccccc2C[C@@H]1O
Show InChI InChI=1/C23H28N2O2/c1-24-20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/s2
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0.780n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs


J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408876
PNG
(CHEMBL434602)
Show SMILES CN([C@H](CCC(O)=O)C(O)=O)C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O
Show InChI InChI=1S/C33H35N5O9/c1-4-15-38(26-11-7-20-16-25-23(17-22(20)26)31(43)35-18(2)34-25)21-8-5-19(6-9-21)30(42)36-24(32(44)45)10-13-28(39)37(3)27(33(46)47)12-14-29(40)41/h1,5-6,8-9,16-17,24,26-27H,7,10-15H2,2-3H3,(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,26?,27+/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339691
PNG
(4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)piperaz...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)N(C)C)CC1
Show InChI InChI=1S/C24H34N4O2/c1-26(2)21-12-10-20(11-13-21)24(29)25-14-6-7-15-27-16-18-28(19-17-27)22-8-4-5-9-23(22)30-3/h4-5,8-13H,6-7,14-19H2,1-3H3,(H,25,29)
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0.800n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting


J Med Chem 54: 1555-64 (2011)


Article DOI: 10.1021/jm101323b
BindingDB Entry DOI: 10.7270/Q2WD40W0
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50108979
PNG
(CHEMBL3597316)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(OCCOCCF)cc1
Show InChI InChI=1/C26H32FNO4/c27-11-14-31-15-16-32-23-7-5-19(6-8-23)26(30)20-9-12-28(13-10-20)24-17-21-3-1-2-4-22(21)18-25(24)29/h1-8,20,24-25,29H,9-18H2/t24-,25-/s2
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0.870n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]-vesamicol from human VAChT after 24 hrs by by liquid scintillation spectrometry analysis


Bioorg Med Chem 23: 4699-709 (2015)


Article DOI: 10.1016/j.bmc.2015.05.058
BindingDB Entry DOI: 10.7270/Q2FQ9ZCT
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50143282
PNG
((-)-cytisine | (1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-m...)
Show SMILES O=c1cccc2[C@H]3CNC[C@H](C3)Cn12
Show InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]-alpha-Bungarotoxin in rat brain


J Med Chem 44: 4704-15 (2001)


Article DOI: 10.1021/jm010129z
BindingDB Entry DOI: 10.7270/Q2X63NP1
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50437722
PNG
(CHEMBL2409373)
Show SMILES CN(C)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O
Show InChI InChI=1/C24H30N2O2/c1-25(2)21-9-7-17(8-10-21)24(28)18-11-13-26(14-12-18)22-15-19-5-3-4-6-20(19)16-23(22)27/h3-10,18,22-23,27H,11-16H2,1-2H3/t22-,23-/s2
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0.930n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 cell membrane after 20 hrs


J Med Chem 56: 6216-33 (2013)


Article DOI: 10.1021/jm400664x
BindingDB Entry DOI: 10.7270/Q2930VMV
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM81946
PNG
(CAS_96850-13-4 | LU 19,005 | LU 19-005)
Show SMILES CN[C@H]1C[C@@H](c2ccccc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/s2
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1n/an/an/an/an/an/an/an/a



University of Toronto

Curated by PDSP Ki Database




Mol Pharmacol 45: 125-35 (1994)


BindingDB Entry DOI: 10.7270/Q2NG4P5C
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339684
PNG
(4-(2-Fluoroethyl)-N-(4-(4-(2-(2-Fluoroethoxy)pheny...)
Show SMILES FCCOc1ccccc1N1CCN(C\C=C\CNC(=O)c2ccc(CCF)cc2)CC1
Show InChI InChI=1S/C25H31F2N3O2/c26-12-11-21-7-9-22(10-8-21)25(31)28-14-3-4-15-29-16-18-30(19-17-29)23-5-1-2-6-24(23)32-20-13-27/h1-10H,11-20H2,(H,28,31)/b4-3+
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1.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting


J Med Chem 54: 1555-64 (2011)


Article DOI: 10.1021/jm101323b
BindingDB Entry DOI: 10.7270/Q2WD40W0
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50339689
PNG
(4-(2-Fluoroethoxy)-N-(4-(4-(2-methoxyphenyl)-piper...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCF)cc2)CC1
Show InChI InChI=1S/C24H32FN3O3/c1-30-23-7-3-2-6-22(23)28-17-15-27(16-18-28)14-5-4-13-26-24(29)20-8-10-21(11-9-20)31-19-12-25/h2-3,6-11H,4-5,12-19H2,1H3,(H,26,29)
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1.10n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]-IABN from human D3 receptor transfected in human HEK 293 cells by gamma-counting


J Med Chem 54: 1555-64 (2011)


Article DOI: 10.1021/jm101323b
BindingDB Entry DOI: 10.7270/Q2WD40W0
More data for this
Ligand-Target Pair
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