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Compile Data Set for Download or QSAR

Found 3998 hits with Last Name = 'tay' and Initial = 'c'   
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
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50280415
PNG
((R)-2-{4-[3-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-p...)
Show SMILES Nc1nc2NCC(CCCc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)10-13(11-24-18)3-1-2-12-4-6-14(7-5-12)19(30)25-16(21(32)33)8-9-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)
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 0.0000190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells

Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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 0.000120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells

Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50280414
PNG
((R)-2-[4-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyri...)
Show SMILES Nc1nc2NCC(Cc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6/c21-20-24-16-13(18(29)25-20)8-11(9-22-16)7-10-1-3-12(4-2-10)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,11,14H,5-9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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 0.000630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells

Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM85097
PNG
(CAS_181632-25-7 | CHEMBL14563 | SB 242084)
Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl
Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)
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 0.160n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583877
PNG
(CHEMBL5070261)
Show SMILES OC1Cc2nnc([C@H]3CC[C@@H](CC3)Oc3ccccn3)n2-c2ccc(Cl)cc2C1 |r,wU:7.6,wD:10.13,(84.69,-14.49,;83.74,-13.39,;84.35,-12.06,;83.71,-10.78,;84.49,-9.44,;83.46,-8.29,;82.05,-8.91,;80.71,-8.14,;79.38,-8.9,;78.04,-8.14,;78.04,-6.6,;79.38,-5.81,;80.71,-6.6,;76.69,-5.82,;75.36,-6.6,;74.02,-5.82,;72.68,-6.6,;72.68,-8.15,;74.04,-8.92,;75.37,-8.14,;82.19,-10.46,;81.05,-11.4,;79.72,-10.7,;78.44,-11.49,;78.5,-13,;77.18,-13.83,;79.83,-13.71,;81.1,-12.91,;82.34,-13.81,)|
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583878
PNG
(CHEMBL5074709)
Show SMILES O[C@@H]1Cc2nnc([C@H]3CC[C@@H](CC3)Oc3ccccn3)n2-c2ccc(Cl)cc2C1 |r,wU:7.6,1.0,wD:10.13,(13.29,-32.25,;12.34,-31.15,;12.94,-29.82,;12.31,-28.53,;13.09,-27.19,;12.06,-26.04,;10.65,-26.67,;9.3,-25.9,;7.97,-26.66,;6.64,-25.9,;6.64,-24.35,;7.97,-23.57,;9.3,-24.35,;5.29,-23.58,;3.96,-24.36,;2.61,-23.58,;1.27,-24.36,;1.28,-25.91,;2.63,-26.67,;3.97,-25.9,;10.79,-28.21,;9.65,-29.16,;8.32,-28.45,;7.04,-29.24,;7.09,-30.76,;5.78,-31.58,;8.42,-31.46,;9.69,-30.66,;10.94,-31.56,)|
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583879
PNG
(CHEMBL5070075)
Show SMILES O[C@H]1Cc2nnc([C@H]3CC[C@@H](CC3)Oc3ccccn3)n2-c2ccc(Cl)cc2C1 |r,wU:7.6,wD:10.13,1.0,(28.94,-32.53,;27.98,-31.43,;28.59,-30.1,;27.96,-28.82,;28.74,-27.48,;27.7,-26.33,;26.29,-26.96,;24.95,-26.18,;23.62,-26.95,;22.28,-26.18,;22.28,-24.64,;23.62,-23.85,;24.95,-24.64,;20.94,-23.86,;19.61,-24.64,;18.26,-23.87,;16.92,-24.65,;16.93,-26.19,;18.28,-26.96,;19.61,-26.18,;26.44,-28.5,;25.29,-29.44,;23.96,-28.74,;22.69,-29.53,;22.74,-31.04,;21.43,-31.87,;24.07,-31.75,;25.34,-30.95,;26.58,-31.85,)|
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583881
PNG
(CHEMBL5081323)
Show SMILES Cc1ccc-2c(CC(O)Cc3nnc([C@H]4CC[C@@H](CC4)Oc4ccccn4)n-23)c1 |r,wU:14.13,wD:17.20,(55.33,-32.61,;56.65,-31.79,;56.59,-30.27,;57.87,-29.48,;59.2,-30.19,;59.25,-31.7,;60.49,-32.59,;61.89,-32.18,;62.84,-33.28,;62.5,-30.85,;61.86,-29.57,;62.64,-28.22,;61.61,-27.07,;60.2,-27.7,;58.86,-26.93,;57.53,-27.69,;56.19,-26.93,;56.19,-25.38,;57.53,-24.6,;58.86,-25.38,;54.84,-24.61,;53.51,-25.39,;52.17,-24.61,;50.83,-25.39,;50.83,-26.94,;52.19,-27.7,;53.52,-26.93,;60.35,-29.24,;57.98,-32.49,)|
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 0.400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140071
PNG
(CHEMBL3752465)
Show SMILES CN(C)CCC(Oc1ccc(NC(=O)N2CCc3cc(C)c(Cl)cc23)cc1)c1ccccc1
Show InChI InChI=1S/C27H30ClN3O2/c1-19-17-21-13-16-31(25(21)18-24(19)28)27(32)29-22-9-11-23(12-10-22)33-26(14-15-30(2)3)20-7-5-4-6-8-20/h4-12,17-18,26H,13-16H2,1-3H3,(H,29,32)
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 0.600n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50546439
PNG
(Balovaptan | RG-7314 | RO-5285119 | RO5285119 | Rg...)
Show SMILES CN1Cc2nnc([C@H]3CC[C@@H](CC3)Oc3ccccn3)n2-c2ccc(Cl)cc2C1 |r,wU:7.6,wD:10.13,(-.51,-6.75,;-1.47,-5.54,;-.79,-4.16,;-1.45,-2.76,;-.65,-1.45,;-1.66,-.28,;-3.08,-.88,;-4.39,-.07,;-5.74,-.79,;-7.05,.02,;-7,1.56,;-5.65,2.28,;-4.34,1.47,;-8.31,2.37,;-9.67,1.64,;-9.72,.1,;-11.08,-.63,;-12.38,.19,;-12.34,1.72,;-10.98,2.45,;-2.95,-2.41,;-4.16,-3.37,;-5.49,-2.59,;-6.83,-3.35,;-6.83,-4.89,;-8.17,-5.65,;-5.51,-5.67,;-4.17,-4.91,;-2.97,-5.87,)|
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50546436
PNG
(CHEMBL4799793)
Show SMILES Clc1ccc-2c(CCCc3nnc([C@H]4CC[C@@H](CC4)Oc4ccccn4)n-23)c1 |r,wU:13.12,wD:16.19,(20.56,-28.4,;21.91,-29.12,;23.23,-28.31,;24.58,-29.05,;24.62,-30.59,;23.31,-31.39,;23.13,-32.92,;24.2,-34.02,;25.73,-33.86,;26.56,-32.56,;28.09,-32.56,;28.56,-31.1,;27.32,-30.2,;27.31,-28.66,;25.98,-27.88,;25.99,-26.34,;27.34,-25.57,;28.67,-26.35,;28.66,-27.9,;27.34,-24.04,;26.01,-23.27,;26.02,-21.74,;24.69,-20.97,;23.36,-21.74,;23.36,-23.28,;24.69,-24.04,;26.07,-31.1,;21.96,-30.66,)|
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 0.800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))		BDBM35723
PNG
(CHEMBL344159 | N-[4-(7-Chloro-5-hydroxy-2,3,4,5-te...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc23)c(C)c1
Show InChI InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
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 1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V2 receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindin...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50140065
PNG
(CHEMBL3753894)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3
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 1.80n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A (unknown origin)

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Escherichia coli)		BDBM50200120
PNG
(CHEMBL260091 | CHIR-090 | US10875832, Compound ChI...)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
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 2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC

Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50013050
PNG
(CHEMBL3261693)
Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1)c1ccccc1
Show InChI InChI=1S/C25H28ClN3O2/c1-18-9-10-21(17-23(18)26)28-25(30)27-20-11-13-22(14-12-20)31-24(15-16-29(2)3)19-7-5-4-6-8-19/h4-14,17,24H,15-16H2,1-3H3,(H2,27,28,30)
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 3n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50140065
PNG
(CHEMBL3753894)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3
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 3n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50354894
PNG
(CHEMBL1837037)
Show SMILES CN1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C21H23ClN6/c1-26-13-16-12-17(22)5-6-18(16)28-20(14-26)24-25-21(28)15-7-10-27(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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 3.80n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140069
PNG
(CHEMBL3753329)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1
Show InChI InChI=1S/C25H29ClN4O3S/c1-19-9-10-22(17-24(19)26)28-25(31)27-21-11-13-23(14-12-21)34(32,33)30(16-15-29(2)3)18-20-7-5-4-6-8-20/h4-14,17H,15-16,18H2,1-3H3,(H2,27,28,31)
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 4.5n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50077217
PNG
(CHEMBL3416885)
Show SMILES CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
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 5.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140066
PNG
(CHEMBL3754784)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1cccc(c1)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O2S/c1-29(2)14-19-32(22-23-8-4-3-5-9-23)35(33,34)27-13-7-12-26(21-27)31-17-15-30(16-18-31)25-11-6-10-24(28)20-25/h3-13,20-21H,14-19,22H2,1-2H3
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 6.10n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583883
PNG
(CHEMBL5078950)
Show SMILES Cc1cccc2C[C@H](O)Cc3nnc([C@H]4CC[C@@H](CC4)Oc4ccccn4)n3-c12 |r,wU:14.13,7.7,wD:17.20,(52.71,-45.41,;52.72,-46.96,;51.44,-47.75,;51.5,-49.26,;52.82,-49.97,;54.1,-49.17,;55.34,-50.07,;56.74,-49.65,;57.69,-50.76,;57.34,-48.33,;56.71,-47.04,;57.49,-45.7,;56.46,-44.56,;55.04,-45.18,;53.71,-44.41,;52.37,-45.17,;51.04,-44.41,;51.04,-42.86,;52.37,-42.08,;53.71,-42.86,;49.69,-42.09,;48.36,-42.87,;47.02,-42.09,;45.68,-42.87,;45.68,-44.42,;47.04,-45.18,;48.37,-44.41,;55.19,-46.72,;54.05,-47.67,)|
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 6.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583883
PNG
(CHEMBL5078950)
Show SMILES Cc1cccc2C[C@H](O)Cc3nnc([C@H]4CC[C@@H](CC4)Oc4ccccn4)n3-c12 |r,wU:14.13,7.7,wD:17.20,(52.71,-45.41,;52.72,-46.96,;51.44,-47.75,;51.5,-49.26,;52.82,-49.97,;54.1,-49.17,;55.34,-50.07,;56.74,-49.65,;57.69,-50.76,;57.34,-48.33,;56.71,-47.04,;57.49,-45.7,;56.46,-44.56,;55.04,-45.18,;53.71,-44.41,;52.37,-45.17,;51.04,-44.41,;51.04,-42.86,;52.37,-42.08,;53.71,-42.86,;49.69,-42.09,;48.36,-42.87,;47.02,-42.09,;45.68,-42.87,;45.68,-44.42,;47.04,-45.18,;48.37,-44.41,;55.19,-46.72,;54.05,-47.67,)|
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 6.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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 7.5n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50140065
PNG
(CHEMBL3753894)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3
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 8n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2C (unknown origin)

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140067
PNG
(CHEMBL3753681)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O2S/c1-29(2)15-20-32(22-23-7-4-3-5-8-23)35(33,34)27-13-11-25(12-14-27)30-16-18-31(19-17-30)26-10-6-9-24(28)21-26/h3-14,21H,15-20,22H2,1-2H3
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 8.10n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583880
PNG
(CHEMBL5088219)
Show SMILES Cc1cccc-2c1CC(O)Cc1nnc([C@H]3CC[C@@H](CC3)Oc3ccccn3)n-21 |r,wU:15.15,wD:18.22,(40.31,-33.55,;40.25,-32,;38.92,-31.29,;38.87,-29.78,;40.15,-28.99,;41.48,-29.7,;41.52,-31.2,;42.77,-32.1,;44.17,-31.68,;45.12,-32.78,;44.77,-30.36,;44.14,-29.07,;44.92,-27.73,;43.89,-26.58,;42.48,-27.21,;41.13,-26.44,;39.8,-27.2,;38.47,-26.44,;38.47,-24.89,;39.8,-24.1,;41.13,-24.89,;37.12,-24.12,;35.79,-24.9,;34.44,-24.12,;33.1,-24.9,;33.11,-26.45,;34.46,-27.21,;35.8,-26.44,;42.62,-28.75,)|
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 8.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50013069
PNG
(CHEMBL3261686)
Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3n(C)ccc3c2)cc1)c1ccccc1
Show InChI InChI=1S/C27H30N4O2/c1-30(2)17-16-26(20-7-5-4-6-8-20)33-24-12-9-22(10-13-24)28-27(32)29-23-11-14-25-21(19-23)15-18-31(25)3/h4-15,18-19,26H,16-17H2,1-3H3,(H2,28,29,32)
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 9n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50140067
PNG
(CHEMBL3753681)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O2S/c1-29(2)15-20-32(22-23-7-4-3-5-8-23)35(33,34)27-13-11-25(12-14-27)30-16-18-31(19-17-30)26-10-6-9-24(28)21-26/h3-14,21H,15-20,22H2,1-2H3
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 9.90n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A in Wistar rat frontal cortex membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50013102
PNG
(CHEMBL3261690)
Show SMILES CCn1ccc2cc(NC(=O)Nc3ccc(OC(CCN(C)C)c4ccccc4)cc3)ccc12
Show InChI InChI=1S/C28H32N4O2/c1-4-32-19-16-22-20-24(12-15-26(22)32)30-28(33)29-23-10-13-25(14-11-23)34-27(17-18-31(2)3)21-8-6-5-7-9-21/h5-16,19-20,27H,4,17-18H2,1-3H3,(H2,29,30,33)
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 11n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50013052
PNG
(CHEMBL3261695)
Show SMILES COc1ccc(NC(=O)Nc2ccc(OC(CCN(C)C)c3ccccc3)cc2)cc1Cl
Show InChI InChI=1S/C25H28ClN3O3/c1-29(2)16-15-23(18-7-5-4-6-8-18)32-21-12-9-19(10-13-21)27-25(30)28-20-11-14-24(31-3)22(26)17-20/h4-14,17,23H,15-16H2,1-3H3,(H2,27,28,30)
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 11n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583887
PNG
(CHEMBL5074961)
Show SMILES OC1Cc2nnc([C@H]3CC[C@@H](CC3)Oc3ccccn3)n2-c2cccc(Cl)c2C1 |r,wU:7.6,wD:10.13,(17.57,-27.66,;16.62,-26.56,;17.23,-25.23,;16.59,-23.95,;17.37,-22.61,;16.34,-21.46,;14.93,-22.08,;13.58,-21.31,;12.25,-22.07,;10.91,-21.31,;10.91,-19.76,;12.25,-18.98,;13.58,-19.76,;9.57,-18.99,;8.23,-19.77,;6.89,-18.99,;5.55,-19.77,;5.55,-21.32,;6.91,-22.09,;8.24,-21.31,;15.07,-23.62,;13.93,-24.57,;12.59,-23.86,;11.32,-24.66,;11.37,-26.17,;12.7,-26.88,;12.76,-28.4,;13.97,-26.08,;15.22,-26.98,)|
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 12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140065
PNG
(CHEMBL3753894)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3
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 12n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140064
PNG
(CHEMBL3752844)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc3n(C)ccc3c2)cc1
Show InChI InChI=1S/C27H31N5O3S/c1-30(2)17-18-32(20-21-7-5-4-6-8-21)36(34,35)25-12-9-23(10-13-25)28-27(33)29-24-11-14-26-22(19-24)15-16-31(26)3/h4-16,19H,17-18,20H2,1-3H3,(H2,28,29,33)
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 15n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140070
PNG
(CHEMBL3754137)
Show SMILES COc1ccc(NC(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN(C)C)Cc2ccccc2)cc1Cl
Show InChI InChI=1S/C25H29ClN4O4S/c1-29(2)15-16-30(18-19-7-5-4-6-8-19)35(32,33)22-12-9-20(10-13-22)27-25(31)28-21-11-14-24(34-3)23(26)17-21/h4-14,17H,15-16,18H2,1-3H3,(H2,27,28,31)
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 16n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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 16n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50013069
PNG
(CHEMBL3261686)
Show SMILES CN(C)CCC(Oc1ccc(NC(=O)Nc2ccc3n(C)ccc3c2)cc1)c1ccccc1
Show InChI InChI=1S/C27H30N4O2/c1-30(2)17-16-26(20-7-5-4-6-8-20)33-24-12-9-22(10-13-24)28-27(32)29-23-11-14-25-21(19-23)15-18-31(25)3/h4-15,18-19,26H,16-17H2,1-3H3,(H2,28,29,32)
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 16n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50140065
PNG
(CHEMBL3753894)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3
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 20n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Escherichia coli)		BDBM50478376
PNG
(BB-78485 | CHEMBL261713)
Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli LpxC

Bioorg Med Chem Lett 22: 2536-43 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.140
BindingDB Entry DOI: 10.7270/Q2JS9T9W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50255538
PNG
((4-(4-(3-chlorobenzyloxy)-3-methylbenzoyl)piperazi...)
Show SMILES Cc1cc(ccc1OCc1cccc(Cl)c1)C(=O)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C24H27ClN2O4/c1-17-14-19(7-8-21(17)31-16-18-4-2-5-20(25)15-18)23(28)26-9-11-27(12-10-26)24(29)22-6-3-13-30-22/h2,4-5,7-8,14-15,22H,3,6,9-13,16H2,1H3
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 23.9n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG channel

Bioorg Med Chem Lett 19: 665-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.054
BindingDB Entry DOI: 10.7270/Q28C9W3D
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50140064
PNG
(CHEMBL3752844)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Nc2ccc3n(C)ccc3c2)cc1
Show InChI InChI=1S/C27H31N5O3S/c1-30(2)17-18-32(20-21-7-5-4-6-8-21)36(34,35)25-12-9-23(10-13-25)28-27(33)29-24-11-14-26-22(19-24)15-16-31(26)3/h4-16,19H,17-18,20H2,1-3H3,(H2,28,29,33)
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 26n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50140063
PNG
(CHEMBL3753516)
Show SMILES CCn1ccc2cc(NC(=O)Nc3ccc(cc3)S(=O)(=O)N(CCN(C)C)Cc3ccccc3)ccc12
Show InChI InChI=1S/C28H33N5O3S/c1-4-32-17-16-23-20-25(12-15-27(23)32)30-28(34)29-24-10-13-26(14-11-24)37(35,36)33(19-18-31(2)3)21-22-8-6-5-7-9-22/h5-17,20H,4,18-19,21H2,1-3H3,(H2,29,30,34)
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 27n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50001915
PNG
(1-(3-chlorophenyl)piperazine | CHEMBL478 | m-Chlor...)
Show SMILES Clc1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
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 28n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2C (unknown origin)

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50140065
PNG
(CHEMBL3753894)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H21IN2O2S/c1-19(2)12-13-20(14-15-6-4-3-5-7-15)23(21,22)17-10-8-16(18)9-11-17/h3-11H,12-14H2,1-2H3
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 30n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50140067
PNG
(CHEMBL3753681)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O2S/c1-29(2)15-20-32(22-23-7-4-3-5-8-23)35(33,34)27-13-11-25(12-14-27)30-16-18-31(19-17-30)26-10-6-9-24(28)21-26/h3-14,21H,15-20,22H2,1-2H3
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 30n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50003896
PNG
((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
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 30n/an/an/an/an/an/an/an/a



Princeton University

Curated by ChEMBL


Assay Description
Compound was evaluated for competitive inhibition of recombinant mouse thymidylate synthase

J Med Chem 35: 4450-4 (1992)


BindingDB Entry DOI: 10.7270/Q2RR1ZV6
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583885
PNG
(CHEMBL5079921)
Show SMILES Cc1cccc2C[C@H](O)Cc3nnc(C4CCN(CC4)c4ccccc4)n3-c12 |r|
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 30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM35723
PNG
(CHEMBL344159 | N-[4-(7-Chloro-5-hydroxy-2,3,4,5-te...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc23)c(C)c1
Show InChI InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
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 32n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50583882
PNG
(CHEMBL5085869)
Show SMILES Cc1ccc2CC(O)Cc3nnc([C@H]4CC[C@@H](CC4)Oc4ccccn4)n3-c2c1 |r,wU:13.12,wD:16.19,(71.9,-29.6,;73.27,-30.33,;73.32,-31.84,;74.66,-32.55,;75.92,-31.75,;77.17,-32.65,;78.57,-32.23,;79.52,-33.33,;79.18,-30.9,;78.54,-29.62,;79.32,-28.28,;78.29,-27.13,;76.88,-27.75,;75.54,-26.98,;74.21,-27.74,;72.87,-26.98,;72.87,-25.44,;74.21,-24.65,;75.54,-25.44,;71.52,-24.66,;70.19,-25.44,;68.85,-24.66,;67.51,-25.44,;67.51,-26.99,;68.86,-27.76,;70.2,-26.98,;77.02,-29.3,;75.88,-30.24,;74.55,-29.54,)|
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 34n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand bindi...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00863
BindingDB Entry DOI: 10.7270/Q2GM8C6F
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50140073
PNG
(CHEMBL3752059)
Show SMILES CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)N2CCN(CC2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C28H34ClN5O3S/c1-31(2)15-20-34(22-23-7-4-3-5-8-23)38(36,37)27-13-11-25(12-14-27)30-28(35)33-18-16-32(17-19-33)26-10-6-9-24(29)21-26/h3-14,21H,15-20,22H2,1-2H3,(H,30,35)
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 37n/an/an/an/an/an/an/an/a



Gedeon Richter Plc

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry

Bioorg Med Chem Lett 26: 914-20 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.071
BindingDB Entry DOI: 10.7270/Q2VX0JC7
More data for this
Ligand-Target Pair
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