Found 167 hits with Last Name = 'de vries' and Initial = 'j' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159929
(CHEMBL3786752)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)c(Cl)c1)N1CC(CC)C=N1 |c:22| Show InChI InChI=1S/C14H20ClN5O2S/c1-3-10-8-18-20(9-10)14(17-4-2)19-23(21,22)11-5-6-13(16)12(15)7-11/h5-8,10H,3-4,9,16H2,1-2H3,(H,17,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159784
(CHEMBL3785453)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)c(Cl)c1)N1CC2(CCCC2)C=N1 |c:25| Show InChI InChI=1S/C16H22ClN5O2S/c1-2-19-15(22-11-16(10-20-22)7-3-4-8-16)21-25(23,24)12-5-6-14(18)13(17)9-12/h5-6,9-10H,2-4,7-8,11,18H2,1H3,(H,19,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159769
(CHEMBL3785100)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(CCCC2)C=N1 |c:27| Show InChI InChI=1S/C18H23N5O2S/c1-2-19-17(23-13-18(12-21-23)8-3-4-9-18)22-26(24,25)15-5-6-16-14(11-15)7-10-20-16/h5-7,10-12,20H,2-4,8-9,13H2,1H3,(H,19,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159783
(CHEMBL3787201)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(O)cc1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H22N4O3S/c1-2-17-15(20-12-16(11-18-20)9-3-4-10-16)19-24(22,23)14-7-5-13(21)6-8-14/h5-8,11,21H,2-4,9-10,12H2,1H3,(H,17,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159754
(CHEMBL3785512)Show SMILES CCN\C(=N/S(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(CCCC2)C=N1 |c:25| Show InChI InChI=1S/C16H21ClN4O3S/c1-2-18-15(21-11-16(10-19-21)5-3-4-6-16)20-25(23,24)14-8-12(17)7-13(22)9-14/h7-10,22H,2-6,11H2,1H3,(H,18,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159786
(CHEMBL3786693)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCCCC2)C=N1 |c:25| Show InChI InChI=1S/C17H25N5O2S/c1-2-19-16(21-25(23,24)15-8-6-14(18)7-9-15)22-13-17(12-20-22)10-4-3-5-11-17/h6-9,12H,2-5,10-11,13,18H2,1H3,(H,19,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159931
(CHEMBL3785626)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC(CC)C=N1 |c:21| Show InChI InChI=1S/C14H21N5O2S/c1-3-11-9-17-19(10-11)14(16-4-2)18-22(20,21)13-7-5-12(15)6-8-13/h5-9,11H,3-4,10,15H2,1-2H3,(H,16,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50354585
(CHEMBL1834226)Show SMILES CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1 |w:2.1,c:21| Show InChI InChI=1S/C14H19ClN4O2S/c1-3-11-9-17-19(10-11)14(16-4-2)18-22(20,21)13-7-5-6-12(15)8-13/h5-9,11H,3-4,10H2,1-2H3,(H,16,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159930
(CHEMBL3787014)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1)N1CC(CC)C=N1 |c:25| Show InChI InChI=1S/C16H22ClN5O3S/c1-4-12-9-19-22(10-12)16(18-5-2)21-26(24,25)13-6-7-15(14(17)8-13)20-11(3)23/h6-9,12H,4-5,10H2,1-3H3,(H,18,21)(H,20,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159788
(CHEMBL3786973)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)9-3-4-10-16)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,12,17H2,1H3,(H,18,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159766
(CHEMBL3787525)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(CCNCC2)C=N1 |c:28| Show InChI InChI=1S/C18H24N6O2S/c1-2-20-17(24-13-18(12-22-24)6-9-19-10-7-18)23-27(25,26)15-3-4-16-14(11-15)5-8-21-16/h3-5,8,11-12,19,21H,2,6-7,9-10,13H2,1H3,(H,20,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159785
(CHEMBL3785231)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCNCC2)C=N1 |c:25| Show InChI InChI=1S/C16H24N6O2S/c1-2-19-15(21-25(23,24)14-5-3-13(17)4-6-14)22-12-16(11-20-22)7-9-18-10-8-16/h3-6,11,18H,2,7-10,12,17H2,1H3,(H,19,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159777
(CHEMBL3785431)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(CCCC2)C=N1 |c:25| Show InChI InChI=1S/C16H21ClN4O3S/c1-2-18-15(21-11-16(10-19-21)7-3-4-8-16)20-25(23,24)12-5-6-14(22)13(17)9-12/h5-6,9-10,22H,2-4,7-8,11H2,1H3,(H,18,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159757
(CHEMBL3785259)Show SMILES CCN\C(=N/S(=O)(=O)c1cccc(O)c1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H22N4O3S/c1-2-17-15(20-12-16(11-18-20)8-3-4-9-16)19-24(22,23)14-7-5-6-13(21)10-14/h5-7,10-11,21H,2-4,8-9,12H2,1H3,(H,17,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159932
(CHEMBL3785864)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC(C)(C)C=N1 |c:21| Show InChI InChI=1S/C14H21N5O2S/c1-4-16-13(19-10-14(2,3)9-17-19)18-22(20,21)12-7-5-11(15)6-8-12/h5-9H,4,10,15H2,1-3H3,(H,16,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50354586
(CHEMBL1834234)Show SMILES CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1 |w:2.1,c:17| Show InChI InChI=1S/C18H19ClN4O2S/c1-2-20-18(22-26(24,25)16-10-6-9-15(19)13-16)23-17(11-12-21-23)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,20,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50354593
(CHEMBL1834345)Show SMILES CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1 |w:2.1,c:21| Show InChI InChI=1S/C14H19ClN4O2S/c1-4-16-13(19-10-14(2,3)9-17-19)18-22(20,21)12-7-5-6-11(15)8-12/h5-9H,4,10H2,1-3H3,(H,16,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159770
(CHEMBL3787508)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2NCCc2c1)N1CC2(CCCC2)C=N1 |c:27| Show InChI InChI=1S/C18H25N5O2S/c1-2-19-17(23-13-18(12-21-23)8-3-4-9-18)22-26(24,25)15-5-6-16-14(11-15)7-10-20-16/h5-6,11-12,20H,2-4,7-10,13H2,1H3,(H,19,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159768
(CHEMBL3786087)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2[nH]ncc2c1)N1CC2(CCCC2)C=N1 |c:27| Show InChI InChI=1S/C17H22N6O2S/c1-2-18-16(23-12-17(11-20-23)7-3-4-8-17)22-26(24,25)14-5-6-15-13(9-14)10-19-21-15/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,18,22)(H,19,21) | PDB
Reactome pathway
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PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159759
(CHEMBL3787246)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2cc[nH]c2c1)N1CC(CC)C=N1 |c:24| Show InChI InChI=1S/C16H21N5O2S/c1-3-12-10-19-21(11-12)16(17-4-2)20-24(22,23)14-6-5-13-7-8-18-15(13)9-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,17,20) | PDB
Reactome pathway
KEGG
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UniChem
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PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50354598
(CHEMBL1834225)Show SMILES CCN=C(NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1 |w:2.1,c:20| Show InChI InChI=1S/C14H20N4O2S/c1-3-12-10-16-18(11-12)14(15-4-2)17-21(19,20)13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H,15,17) | PDB
Reactome pathway
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PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159694
(CHEMBL3786703)Show SMILES CCN\C(=N/S(=O)(=O)c1cc(Cl)cc(OC)c1)N1CC2(CCCC2)C=N1 |c:26| Show InChI InChI=1S/C17H23ClN4O3S/c1-3-19-16(22-12-17(11-20-22)6-4-5-7-17)21-26(23,24)15-9-13(18)8-14(10-15)25-2/h8-11H,3-7,12H2,1-2H3,(H,19,21) | PDB
Reactome pathway
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PubMed
| 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159756
(CHEMBL3785278)Show SMILES CCN\C(=N/S(=O)(=O)c1cccc(OC)c1)N1CC2(CCCC2)C=N1 |c:25| Show InChI InChI=1S/C17H24N4O3S/c1-3-18-16(21-13-17(12-19-21)9-4-5-10-17)20-25(22,23)15-8-6-7-14(11-15)24-2/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,18,20) | PDB
Reactome pathway
KEGG
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UniChem
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PubMed
| 97 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159764
(CHEMBL3786563)Show SMILES CCN\C(=N/S(=O)(=O)c1cccc(N)c1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)8-3-4-9-16)20-24(22,23)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9,12,17H2,1H3,(H,18,20) | PDB
Reactome pathway
KEGG
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PC sid
UniChem
Similars
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PubMed
| 97 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50354581
(CHEMBL1834352)Show SMILES CCN=C(NS(=O)(=O)c1ccccc1)N1CC(C)(C)C=N1 |w:2.1,c:20| Show InChI InChI=1S/C14H20N4O2S/c1-4-15-13(18-11-14(2,3)10-16-18)17-21(19,20)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,15,17) | PDB
Reactome pathway
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PubMed
| 147 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| Purchase
CHEMBL
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| PDB
Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159767
(CHEMBL3786071)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2[nH]c(cc2c1)C(F)(F)F)N1CC(C)(C)C=N1 |c:28| Show InChI InChI=1S/C17H20F3N5O2S/c1-4-21-15(25-10-16(2,3)9-22-25)24-28(26,27)12-5-6-13-11(7-12)8-14(23-13)17(18,19)20/h5-9,23H,4,10H2,1-3H3,(H,21,24) | PDB
Reactome pathway
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PC sid
UniChem
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| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159910
(CHEMBL3786951)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(cc1)N(C)C)N1CC(CC)C=N1 |c:23| Show InChI InChI=1S/C16H25N5O2S/c1-5-13-11-18-21(12-13)16(17-6-2)19-24(22,23)15-9-7-14(8-10-15)20(3)4/h7-11,13H,5-6,12H2,1-4H3,(H,17,19) | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 206 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| Purchase
CHEMBL
MCE
PC cid
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| PDB
Article
PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159779
(CHEMBL3786432)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(OC)cc1)N1CC2(CCCC2)C=N1 |c:25| Show InChI InChI=1S/C17H24N4O3S/c1-3-18-16(21-13-17(12-19-21)10-4-5-11-17)20-25(22,23)15-8-6-14(24-2)7-9-15/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,18,20) | PDB
Reactome pathway
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PC sid
UniChem
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PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| Purchase
CHEMBL
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| PDB
Article
PubMed
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159789
(CHEMBL3785894)Show SMILES CCN\C(=N/S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(O)cc1 |c:17| Show InChI InChI=1S/C18H19ClN4O3S/c1-2-20-18(22-27(25,26)16-5-3-4-14(19)12-16)23-17(10-11-21-23)13-6-8-15(24)9-7-13/h3-9,11-12,17,24H,2,10H2,1H3,(H,20,22) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159760
(CHEMBL3785853)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc2CCNc2c1)N1CC(CC)C=N1 |c:24| Show InChI InChI=1S/C16H23N5O2S/c1-3-12-10-19-21(11-12)16(17-4-2)20-24(22,23)14-6-5-13-7-8-18-15(13)9-14/h5-6,9-10,12,18H,3-4,7-8,11H2,1-2H3,(H,17,20) | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 399 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
D(1A)/D(1B)/D(2)/D(3)/D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50159788
(CHEMBL3786973)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)9-3-4-10-16)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,12,17H2,1H3,(H,18,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Binding affinity to dopamine receptor (unknown origin) |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1/2
(Homo sapiens (Human)) | BDBM50159788
(CHEMBL3786973)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)9-3-4-10-16)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,12,17H2,1H3,(H,18,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Binding affinity to Cannabinoid receptor (unknown origin) |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1E/1F/2A/2B/2C/3A/3B/3C/3D/3E/4/5A/6/7
(Homo sapiens (Human)) | BDBM50159788
(CHEMBL3786973)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(N)cc1)N1CC2(CCCC2)C=N1 |c:24| Show InChI InChI=1S/C16H23N5O2S/c1-2-18-15(21-12-16(11-19-21)9-3-4-10-16)20-24(22,23)14-7-5-13(17)6-8-14/h5-8,11H,2-4,9-10,12,17H2,1H3,(H,18,20) | PDB
UniProtKB/SwissProt
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Binding affinity to 5-HT receptor (unknown origin) |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159776
(CHEMBL3785105)Show SMILES CCN\C(=N/S(=O)(=O)c1ccc(OC)c(Cl)c1)N1CC2(CCCC2)C=N1 |c:26| Show InChI InChI=1S/C17H23ClN4O3S/c1-3-19-16(22-12-17(11-20-22)8-4-5-9-17)21-26(23,24)13-6-7-15(25-2)14(18)10-13/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,19,21) | PDB
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| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50159806
(CHEMBL3787388)Show SMILES CCN\C(=N/S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(N)cc1 |c:17| Show InChI InChI=1S/C18H20ClN5O2S/c1-2-21-18(23-27(25,26)16-5-3-4-14(19)12-16)24-17(10-11-22-24)13-6-8-15(20)9-7-13/h3-9,11-12,17H,2,10,20H2,1H3,(H,21,23) | PDB
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| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Healthcare Products B.V.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 receptor expressed in CHO cells after 30 mins by liquid scintillation count... |
Bioorg Med Chem Lett 26: 1605-11 (2016)
Article DOI: 10.1016/j.bmcl.2016.02.001
BindingDB Entry DOI: 10.7270/Q2JS9SBX |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595941
(CHEMBL5200206)Show SMILES OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595938
(CHEMBL5197292)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.77,-15.96,;42.3,-15.49,;41.16,-16.52,;41.98,-13.98,;40.51,-13.51,;40.18,-12.01,;41.33,-10.98,;41,-9.47,;39.54,-9,;39.21,-7.5,;37.8,-6.88,;37.96,-5.34,;39.46,-5.02,;40.24,-6.35,;41.76,-6.5,;42.53,-7.83,;44.04,-7.51,;44.19,-5.97,;42.78,-5.35,;36.47,-7.65,;36.48,-9.2,;37.81,-9.97,;35.14,-9.97,;33.81,-9.2,;33.81,-7.65,;35.14,-6.88,;35.13,-5.34,;36.47,-4.57,;33.8,-4.58,;35.12,-3.8,;42.79,-11.44,;43.12,-12.94,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595941
(CHEMBL5200206)Show SMILES OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595938
(CHEMBL5197292)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.77,-15.96,;42.3,-15.49,;41.16,-16.52,;41.98,-13.98,;40.51,-13.51,;40.18,-12.01,;41.33,-10.98,;41,-9.47,;39.54,-9,;39.21,-7.5,;37.8,-6.88,;37.96,-5.34,;39.46,-5.02,;40.24,-6.35,;41.76,-6.5,;42.53,-7.83,;44.04,-7.51,;44.19,-5.97,;42.78,-5.35,;36.47,-7.65,;36.48,-9.2,;37.81,-9.97,;35.14,-9.97,;33.81,-9.2,;33.81,-7.65,;35.14,-6.88,;35.13,-5.34,;36.47,-4.57,;33.8,-4.58,;35.12,-3.8,;42.79,-11.44,;43.12,-12.94,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595946
(CHEMBL5180168)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cn[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(13.95,-52.84,;12.48,-52.37,;11.34,-53.41,;12.15,-50.87,;10.69,-50.4,;10.36,-48.89,;11.51,-47.86,;11.18,-46.36,;9.71,-45.89,;9.39,-44.38,;7.98,-43.76,;8.13,-42.23,;9.64,-41.9,;10.41,-43.23,;11.94,-43.39,;12.71,-44.72,;14.22,-44.39,;14.37,-42.86,;12.96,-42.24,;6.65,-44.53,;6.66,-46.08,;7.99,-46.85,;5.32,-46.85,;3.99,-46.08,;3.99,-44.54,;5.32,-43.77,;5.31,-42.23,;6.64,-41.45,;3.98,-41.46,;5.3,-40.68,;12.97,-48.32,;13.3,-49.82,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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