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Compile Data Set for Download or QSAR

Found 1157 hits with Last Name = 'gau' and Initial = 'b'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM126826
PNG
(US8785467, 1-29)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C23H24ClN5OS/c1-14-21(24)28-23(29-22(14)25-13-20-15(2)26-16(3)31-20)30-12-6-8-18-11-10-17-7-4-5-9-19(17)27-18/h4-5,7,9-11H,6,8,12-13H2,1-3H3,(H,25,28,29)
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 0.00820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM126825
PNG
(US8785467, 1-27)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-12-19(22)27-21(28-20(12)23-11-17-13(2)24-14(3)30-17)29-10-6-9-18-25-15-7-4-5-8-16(15)26-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,25,26)(H,23,27,28)
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 0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM126827
PNG
(US8785467, 1-32)
Show SMILES Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28)
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50124648
PNG
(CHEMBL3622901)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3cn4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H23ClN6OS/c1-13-19(22)26-21(27-20(13)23-11-17-14(2)24-15(3)30-17)29-10-6-7-16-12-28-9-5-4-8-18(28)25-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,23,26,27)
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 0.0470n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50124649
PNG
(CHEMBL3622902)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4s3)nc(Cl)c2C)s1
Show InChI InChI=1S/C21H22ClN5OS2/c1-12-19(22)26-21(27-20(12)23-11-17-13(2)24-14(3)29-17)28-10-6-9-18-25-15-7-4-5-8-16(15)30-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,23,26,27)
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 0.0550n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463758
PNG
(CHEMBL4250302)
Show SMILES COc1ccc(Nc2c(NC(C)(C)CCCCC(=O)NO)c(=O)c2=O)cc1
Show InChI InChI=1S/C19H25N3O5/c1-19(2,11-5-4-6-14(23)22-26)21-16-15(17(24)18(16)25)20-12-7-9-13(27-3)10-8-12/h7-10,20-21,26H,4-6,11H2,1-3H3,(H,22,23)
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 0.0560n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463741
PNG
(CHEMBL4239232)
Show SMILES Cc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
Show InChI InChI=1S/C17H21N3O4/c1-11-6-8-12(9-7-11)19-15-14(16(22)17(15)23)18-10-4-2-3-5-13(21)20-24/h6-9,18-19,24H,2-5,10H2,1H3,(H,20,21)
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 0.0570n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463759
PNG
(CHEMBL4237636)
Show SMILES COc1ccc(Nc2c(NC3(CCCCC(=O)NO)CCC3)c(=O)c2=O)cc1
Show InChI InChI=1S/C20H25N3O5/c1-28-14-8-6-13(7-9-14)21-16-17(19(26)18(16)25)22-20(11-4-12-20)10-3-2-5-15(24)23-27/h6-9,21-22,27H,2-5,10-12H2,1H3,(H,23,24)
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 0.0630n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463739
PNG
(CHEMBL4237803)
Show SMILES COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
Show InChI InChI=1S/C17H21N3O5/c1-25-12-8-6-11(7-9-12)19-15-14(16(22)17(15)23)18-10-4-2-3-5-13(21)20-24/h6-9,18-19,24H,2-5,10H2,1H3,(H,20,21)
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 0.0750n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463736
PNG
(CHEMBL4251203)
Show SMILES CC(CCCCC(=O)NO)Nc1c(Nc2ccc(C)cc2)c(=O)c1=O
Show InChI InChI=1S/C18H23N3O4/c1-11-7-9-13(10-8-11)20-16-15(17(23)18(16)24)19-12(2)5-3-4-6-14(22)21-25/h7-10,12,19-20,25H,3-6H2,1-2H3,(H,21,22)
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 0.0970n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50124650
PNG
(CHEMBL3622903)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3ccc4cccnc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C22H23ClN6OS/c1-13-19(23)28-22(29-20(13)25-12-18-14(2)26-15(3)31-18)30-11-5-7-17-9-8-16-6-4-10-24-21(16)27-17/h4,6,8-10H,5,7,11-12H2,1-3H3,(H,25,28,29)
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 0.110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077581
PNG
((R)-2-(Benzylamino-methyl)-3,4,7,9-tetrahydro-2H-p...)
Show SMILES O=C1Cc2c(N1)ccc1CC[C@H](CNCc3ccccc3)Oc21
Show InChI InChI=1S/C19H20N2O2/c22-18-10-16-17(21-18)9-7-14-6-8-15(23-19(14)16)12-20-11-13-4-2-1-3-5-13/h1-5,7,9,15,20H,6,8,10-12H2,(H,21,22)/t15-/m1/s1
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 0.140n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077577
PNG
(7-Fluoro-4-{2-[3-(1H-indol-3-yl)-propylamino]-etho...)
Show SMILES Fc1ccc(OCCNCCCc2c[nH]c3ccccc23)c2CC(=O)Nc12
Show InChI InChI=1S/C21H22FN3O2/c22-17-7-8-19(16-12-20(26)25-21(16)17)27-11-10-23-9-3-4-14-13-24-18-6-2-1-5-15(14)18/h1-2,5-8,13,23-24H,3-4,9-12H2,(H,25,26)
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 0.150n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463756
PNG
(CHEMBL4246561)
Show SMILES C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc3cc([nH]c3c2)C(F)(F)F)c(=O)c1=O |r|
Show InChI InChI=1S/C20H21F3N4O4/c1-10(4-2-3-5-15(28)27-31)24-16-17(19(30)18(16)29)25-12-7-6-11-8-14(20(21,22)23)26-13(11)9-12/h6-10,24-26,31H,2-5H2,1H3,(H,27,28)/t10-/m1/s1
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 0.150n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50061669
PNG
((R)-2-(Benzylamino-methyl)-chroman-7-ol; oxalic ac...)
Show SMILES Oc1ccc2CC[C@H](CNCc3ccccc3)Oc2c1
Show InChI InChI=1S/C17H19NO2/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13/h1-6,8,10,16,18-19H,7,9,11-12H2/t16-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity towards dopamine D2 receptor using radioligand [3H]-spiperone in rat striatal membranes

Bioorg Med Chem Lett 8: 295-300 (1999)


BindingDB Entry DOI: 10.7270/Q28W3CG1
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318697
PNG
(6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2cc(F)ccc2n1 |r|
Show InChI InChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50061669
PNG
((R)-2-(Benzylamino-methyl)-chroman-7-ol; oxalic ac...)
Show SMILES Oc1ccc2CC[C@H](CNCc3ccccc3)Oc2c1
Show InChI InChI=1S/C17H19NO2/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13/h1-6,8,10,16,18-19H,7,9,11-12H2/t16-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50314676
PNG
((4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-...)
Show SMILES Cc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ncc2cc(F)ccc2n1)-n1nccn1
Show InChI InChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3
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 0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor by radioligand displacement assay

Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077578
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-indol-2-one |...)
Show SMILES O=C1Cc2c(N1)cccc2OCCNCc1ccccc1
Show InChI InChI=1S/C17H18N2O2/c20-17-11-14-15(19-17)7-4-8-16(14)21-10-9-18-12-13-5-2-1-3-6-13/h1-8,18H,9-12H2,(H,19,20)
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 0.210n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077602
PNG
(4-[2-(4-Phenyl-butylamino)-ethoxy]-1,3-dihydro-ind...)
Show SMILES O=C1Cc2c(N1)cccc2OCCNCCCCc1ccccc1
Show InChI InChI=1S/C20H24N2O2/c23-20-15-17-18(22-20)10-6-11-19(17)24-14-13-21-12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,21H,4-5,9,12-15H2,(H,22,23)
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 0.230n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463750
PNG
(CHEMBL4241807)
Show SMILES ONC(=O)CCCCCNc1c(Nc2ccc(cc2)C(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C17H18F3N3O4/c18-17(19,20)10-5-7-11(8-6-10)22-14-13(15(25)16(14)26)21-9-3-1-2-4-12(24)23-27/h5-8,21-22,27H,1-4,9H2,(H,23,24)
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 0.230n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077580
PNG
(7-Chloro-4-{2-[(thiophen-3-ylmethyl)-amino]-ethoxy...)
Show SMILES Clc1ccc(OCCNCc2ccsc2)c2CC(=O)Nc12
Show InChI InChI=1S/C15H15ClN2O2S/c16-12-1-2-13(11-7-14(19)18-15(11)12)20-5-4-17-8-10-3-6-21-9-10/h1-3,6,9,17H,4-5,7-8H2,(H,18,19)
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 0.240n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318698
PNG
(6,7-Fluoro-2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1cnc2cc(F)c(F)cc2n1 |r|
Show InChI InChI=1S/C23H21F2N7O/c1-15-6-9-30(22-14-26-19-12-17(24)18(25)13-20(19)29-22)10-11-31(15)23(33)16-4-2-3-5-21(16)32-27-7-8-28-32/h2-5,7-8,12-15H,6,9-11H2,1H3/t15-/m1/s1
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 0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463743
PNG
(CHEMBL4241370)
Show SMILES CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(cc2)C(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C19H22F3N3O4/c1-18(2,10-4-3-5-13(26)25-29)24-15-14(16(27)17(15)28)23-12-8-6-11(7-9-12)19(20,21)22/h6-9,23-24,29H,3-5,10H2,1-2H3,(H,25,26)
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 0.270n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463753
PNG
(CHEMBL4250739)
Show SMILES COc1ccc(Nc2c(NC(C)CCCCC(=O)NO)c(=O)c2=O)cc1
Show InChI InChI=1S/C18H23N3O5/c1-11(5-3-4-6-14(22)21-25)19-15-16(18(24)17(15)23)20-12-7-9-13(26-2)10-8-12/h7-11,19-20,25H,3-6H2,1-2H3,(H,21,22)
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 0.270n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463752
PNG
(CHEMBL4247370)
Show SMILES Cc1cc2ccc(Nc3c(NCCCCCC(=O)NO)c(=O)c3=O)cc2[nH]1
Show InChI InChI=1S/C19H22N4O4/c1-11-9-12-6-7-13(10-14(12)21-11)22-17-16(18(25)19(17)26)20-8-4-2-3-5-15(24)23-27/h6-7,9-10,20-22,27H,2-5,8H2,1H3,(H,23,24)
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 0.270n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318699
PNG
(2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzo...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2CCCCc2n1 |r|
Show InChI InChI=1S/C23H27N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1
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 0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463754
PNG
(CHEMBL4240635)
Show SMILES CC(CCCCC(=O)NO)Nc1c(Nc2ccc(cc2)C(F)(F)F)c(=O)c1=O
Show InChI InChI=1S/C18H20F3N3O4/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-12-8-6-11(7-9-12)18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)
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 0.280n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463740
PNG
(CHEMBL4251365)
Show SMILES ONC(=O)CCCCCNc1c(Nc2ccccc2)c(=O)c1=O
Show InChI InChI=1S/C16H19N3O4/c20-12(19-23)9-5-2-6-10-17-13-14(16(22)15(13)21)18-11-7-3-1-4-8-11/h1,3-4,7-8,17-18,23H,2,5-6,9-10H2,(H,19,20)
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 0.290n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463739
PNG
(CHEMBL4237803)
Show SMILES COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
Show InChI InChI=1S/C17H21N3O5/c1-25-12-8-6-11(7-9-12)19-15-14(16(22)17(15)23)18-10-4-2-3-5-13(21)20-24/h6-9,18-19,24H,2-5,10H2,1H3,(H,20,21)
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 0.340n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318701
PNG
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r|
Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
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 0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50061642
PNG
((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...)
Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1
Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1
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 0.350n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic activity towards dopamine D2 receptor using radioligand [3H]-quinpirole in rat striatal membranes

Bioorg Med Chem Lett 8: 295-300 (1999)


BindingDB Entry DOI: 10.7270/Q28W3CG1
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318695
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1
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 0.360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50124651
PNG
(CHEMBL3622904)
Show SMILES Cc1nc(C)c(CNc2nc(OCCCc3cnc4ccccc4n3)nc(Cl)c2C)s1
Show InChI InChI=1S/C22H23ClN6OS/c1-13-20(23)28-22(29-21(13)25-12-19-14(2)26-15(3)31-19)30-10-6-7-16-11-24-17-8-4-5-9-18(17)27-16/h4-5,8-9,11H,6-7,10,12H2,1-3H3,(H,25,28,29)
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 0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay

J Med Chem 58: 7888-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00983
BindingDB Entry DOI: 10.7270/Q26Q202C
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50318695
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1
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 0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expre...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463763
PNG
(CHEMBL4248374)
Show SMILES Cc1cccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)c1
Show InChI InChI=1S/C17H21N3O4/c1-11-6-5-7-12(10-11)19-15-14(16(22)17(15)23)18-9-4-2-3-8-13(21)20-24/h5-7,10,18-19,24H,2-4,8-9H2,1H3,(H,20,21)
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 0.390n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50318695
PNG
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1
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 0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50077569
PNG
(Benzyl-[(R)-1-(2,3,4,7-tetrahydro-pyrano[2,3-e]ind...)
Show SMILES C(NCc1ccccc1)[C@H]1CCc2ccc3[nH]ccc3c2O1
Show InChI InChI=1S/C19H20N2O/c1-2-4-14(5-3-1)12-20-13-16-8-6-15-7-9-18-17(10-11-21-18)19(15)22-16/h1-5,7,9-11,16,20-21H,6,8,12-13H2/t16-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]-8-OH-DPAT radioligand in rat hippocampal homogenates

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50077588
PNG
(CHEMBL59737 | [2-(1H-Indol-4-yloxy)-ethyl]-(4-phen...)
Show SMILES C(CCc1ccccc1)CNCCOc1cccc2[nH]ccc12
Show InChI InChI=1S/C20H24N2O/c1-2-7-17(8-3-1)9-4-5-13-21-15-16-23-20-11-6-10-19-18(20)12-14-22-19/h1-3,6-8,10-12,14,21-22H,4-5,9,13,15-16H2
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 0.400n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]-8-OH-DPAT radioligand in rat hippocampal homogenates

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50061642
PNG
((S)-3-(Benzylamino-methyl)-2,3-dihydro-benzo[1,4]d...)
Show SMILES Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1
Show InChI InChI=1S/C16H17NO3/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12/h1-8,14,17-18H,9-11H2/t14-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50321509
PNG
((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)((1R,5R)...)
Show SMILES Fc1ccc2nc(ncc2c1)N1C[C@H]2C[C@@H]1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1 |r|
Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2/t14-,18+/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1R

Bioorg Med Chem Lett 20: 4201-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.047
BindingDB Entry DOI: 10.7270/Q25Q4X3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50321510
PNG
((3-(7-fluoroquinazolin-2-yl)-3,9-di azabicyclo[4.2...)
Show SMILES Cc1ccc(c(c1)C(=O)N1C2CCC1CN(CC2)c1ncc2ccc(F)cc2n1)-n1nccn1
Show InChI InChI=1S/C25H24FN7O/c1-16-2-7-23(33-28-9-10-29-33)21(12-16)24(34)32-19-5-6-20(32)15-31(11-8-19)25-27-14-17-3-4-18(26)13-22(17)30-25/h2-4,7,9-10,12-14,19-20H,5-6,8,11,15H2,1H3
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX2R

Bioorg Med Chem Lett 20: 4201-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.047
BindingDB Entry DOI: 10.7270/Q25Q4X3F
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50314681
PNG
((5-chloro-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(6-fl...)
Show SMILES Fc1ccc2nc(ncc2c1)N1CC2CC1CN(C2)C(=O)c1cc(Cl)ccc1-n1nccn1
Show InChI InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2
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 0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor by radioligand displacement assay

Bioorg Med Chem Lett 20: 2311-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.138
BindingDB Entry DOI: 10.7270/Q2MK6D26
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077572
PNG
(4-(2-Benzylamino-ethoxy)-7-chloro-1,3-dihydro-indo...)
Show SMILES Clc1ccc(OCCNCc2ccccc2)c2CC(=O)Nc12
Show InChI InChI=1S/C17H17ClN2O2/c18-14-6-7-15(13-10-16(21)20-17(13)14)22-9-8-19-11-12-4-2-1-3-5-12/h1-7,19H,8-11H2,(H,20,21)
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 0.410n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50077592
PNG
(7-Chloro-4-[2-(1,3-dihydro-isoindol-2-yl)-ethoxy]-...)
Show SMILES Clc1ccc(OCCN2Cc3ccccc3C2)c2CC(=O)Nc12
Show InChI InChI=1S/C18H17ClN2O2/c19-15-5-6-16(14-9-17(22)20-18(14)15)23-8-7-21-10-12-3-1-2-4-13(12)11-21/h1-6H,7-11H2,(H,20,22)
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 0.440n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]-quinpirole radioligand in rat striatal membranes

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50318696
PNG
(2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzo...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2ccccc2n1 |r|
Show InChI InChI=1S/C23H23N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h2-9,11-12,16-17H,10,13-15H2,1H3/t17-/m1/s1
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 0.470n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...

J Med Chem 53: 5320-32 (2010)


Article DOI: 10.1021/jm100541c
BindingDB Entry DOI: 10.7270/Q29K4C61
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50105327
PNG
(JNJ-26481585 | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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 0.480n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50077563
PNG
(CHEMBL64420 | [2-(3-Chloro-1H-indol-4-yloxy)-ethyl...)
Show SMILES Clc1c[nH]c2cccc(OCCNCCCCc3ccccc3)c12
Show InChI InChI=1S/C20H23ClN2O/c21-17-15-23-18-10-6-11-19(20(17)18)24-14-13-22-12-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-11,15,22-23H,4-5,9,12-14H2
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 0.5n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards 5-hydroxytryptamine 1A r receptor by the displacement of [3H]-8-OH-DPAT radioligand in rat hippocampal homogenates

J Med Chem 42: 2007-20 (1999)


Article DOI: 10.1021/jm990023s
BindingDB Entry DOI: 10.7270/Q25D8R1W
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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 0.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against rat Dopamine receptor D2.

J Med Chem 41: 5084-93 (1999)


Article DOI: 10.1021/jm980452a
BindingDB Entry DOI: 10.7270/Q2CZ369B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50463751
PNG
(CHEMBL4244350)
Show SMILES COc1cc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)ccc1N(C)C
Show InChI InChI=1S/C19H26N4O5/c1-23(2)13-9-8-12(11-14(13)28-3)21-17-16(18(25)19(17)26)20-10-6-4-5-7-15(24)22-27/h8-9,11,20-21,27H,4-7,10H2,1-3H3,(H,22,24)
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 0.5n/an/an/an/an/an/an/an/a



Nestle Skin Health R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method

Bioorg Med Chem Lett 28: 2985-2992 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.029
BindingDB Entry DOI: 10.7270/Q2M0484T
More data for this
Ligand-Target Pair
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