Found 1749 hits with Last Name = 'stein' and Initial = 'k' 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 |
|---|
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50382491
(CHEMBL2024114 | US10988455, Example 1(xlii))Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.162 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274953
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitri...)Show InChI InChI=1S/C20H19N3/c21-13-18-11-16-10-17(6-7-19(16)23-18)20(8-9-22-14-20)12-15-4-2-1-3-5-15/h1-7,10-11,22-23H,8-9,12,14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50275439
(5-(3-benzylpyrrolidin-3-yl)-1H-indazole | CHEMBL52...)Show InChI InChI=1S/C18H19N3/c1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10,12,19H,8-9,11,13H2,(H,20,21) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274951
(5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole | C...)Show InChI InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382491
(CHEMBL2024114 | US10988455, Example 1(xlii))Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 1.41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274954
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxamid...)Show InChI InChI=1S/C20H21N3O/c21-19(24)18-11-15-10-16(6-7-17(15)23-18)20(8-9-22-13-20)12-14-4-2-1-3-5-14/h1-7,10-11,22-23H,8-9,12-13H2,(H2,21,24) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50275440
(3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine | CH...)Show InChI InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382498
(CHEMBL2024119 | US10988455, Example 1(ccix))Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382489
(CHEMBL2024112 | US10988455, Example 1(xiii))Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274952
(CHEMBL512551 | ethyl 5-(3-benzylpyrrolidin-3-yl)-1...)Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1 Show InChI InChI=1S/C22H24N2O2/c1-2-26-21(25)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,2,10-11,14-15H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274951
(5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole | C...)Show InChI InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382497
(CHEMBL2021950 | US10988455, Example 1(xli))Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.07 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382496
(CHEMBL2024120 | US10988455, Example 1(cxciii))Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccc(F)cc1 Show InChI InChI=1S/C16H11F4N5/c1-8-6-10(7-12(22-8)16(18,19)20)14-13(23-15(21)25-24-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,21,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.57 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274976
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-3-carbonitri...)Show InChI InChI=1S/C20H19N3/c21-12-16-13-23-19-7-6-17(10-18(16)19)20(8-9-22-14-20)11-15-4-2-1-3-5-15/h1-7,10,13,22-23H,8-9,11,14H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50275439
(5-(3-benzylpyrrolidin-3-yl)-1H-indazole | CHEMBL52...)Show InChI InChI=1S/C18H19N3/c1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10,12,19H,8-9,11,13H2,(H,20,21) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50275438
((+)-5-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-5-...)Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274921
(5-(3-(4-fluorobenzyl)pyrrolidin-3-yl)-1H-indole | ...)Show InChI InChI=1S/C19H19FN2/c20-17-4-1-14(2-5-17)12-19(8-10-21-13-19)16-3-6-18-15(11-16)7-9-22-18/h1-7,9,11,21-22H,8,10,12-13H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50275440
(3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine | CH...)Show InChI InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382492
(CHEMBL2024115 | US10988455, Example 5(viii))Show InChI InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 7.76 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274920
(5-(3-(pyridin-2-ylmethyl)pyrrolidin-3-yl)-1H-indol...)Show InChI InChI=1S/C18H19N3/c1-2-8-20-16(3-1)12-18(7-10-19-13-18)15-4-5-17-14(11-15)6-9-21-17/h1-6,8-9,11,19,21H,7,10,12-13H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274918
((+)-6-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-6-...)Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h1-8,10,12,20-21H,9,11,13-14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274954
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxamid...)Show InChI InChI=1S/C20H21N3O/c21-19(24)18-11-15-10-16(6-7-17(15)23-18)20(8-9-22-13-20)12-14-4-2-1-3-5-14/h1-7,10-11,22-23H,8-9,12-13H2,(H2,21,24) | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50275378
(3-(1H-indol-3-yl)-N-methyl-3-phenylpropan-1-amine ...)Show InChI InChI=1S/C18H20N2/c1-19-12-11-15(14-7-3-2-4-8-14)17-13-20-18-10-6-5-9-16(17)18/h2-10,13,15,19-20H,11-12H2,1H3 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274979
(5-(3-butylpyrrolidin-3-yl)-1H-indole | CHEMBL46358...)Show InChI InChI=1S/C16H22N2/c1-2-3-7-16(8-10-17-12-16)14-4-5-15-13(11-14)6-9-18-15/h4-6,9,11,17-18H,2-3,7-8,10,12H2,1H3 | Reactome pathway
KEGG
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274975
(5-(3-benzylpyrrolidin-3-yl)-N,N-dimethyl-1H-indole...)Show SMILES CN(C)C(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1 Show InChI InChI=1S/C22H25N3O/c1-25(2)21(26)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3 | Reactome pathway
KEGG
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274953
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitri...)Show InChI InChI=1S/C20H19N3/c21-13-18-11-16-10-17(6-7-19(16)23-18)20(8-9-22-14-20)12-15-4-2-1-3-5-15/h1-7,10-11,22-23H,8-9,12,14H2 | Reactome pathway
KEGG
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50274951
(5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole | C...)Show InChI InChI=1S/C20H22N2/c1-22-12-9-17-13-18(7-8-19(17)22)20(10-11-21-15-20)14-16-5-3-2-4-6-16/h2-9,12-13,21H,10-11,14-15H2,1H3 | NCI pathway
Reactome pathway
KEGG
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of DAT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382495
(CHEMBL2024118 | US10988455, Example 1(clviii))Show InChI InChI=1S/C16H14FN5/c1-9-6-12(7-10(2)19-9)15-14(20-16(18)22-21-15)11-4-3-5-13(17)8-11/h3-8H,1-2H3,(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
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UniChem
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PubMed
| 10.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274949
(5-(3-(3-methoxybenzyl)pyrrolidin-3-yl)-1H-indole |...)Show InChI InChI=1S/C20H22N2O/c1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19/h2-7,9,11-12,21-22H,8,10,13-14H2,1H3 | Reactome pathway
KEGG
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274950
(5-(3-phenethylpyrrolidin-3-yl)-1H-indole | CHEMBL5...)Show InChI InChI=1S/C20H22N2/c1-2-4-16(5-3-1)8-10-20(11-13-21-15-20)18-6-7-19-17(14-18)9-12-22-19/h1-7,9,12,14,21-22H,8,10-11,13,15H2 | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274974
(5-(3-benzylpyrrolidin-3-yl)-N-methyl-1H-indole-2-c...)Show SMILES CNC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1 Show InChI InChI=1S/C21H23N3O/c1-22-20(25)19-12-16-11-17(7-8-18(16)24-19)21(9-10-23-14-21)13-15-5-3-2-4-6-15/h2-8,11-12,23-24H,9-10,13-14H2,1H3,(H,22,25) | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274921
(5-(3-(4-fluorobenzyl)pyrrolidin-3-yl)-1H-indole | ...)Show InChI InChI=1S/C19H19FN2/c20-17-4-1-14(2-5-17)12-19(8-10-21-13-19)16-3-6-18-15(11-16)7-9-22-18/h1-7,9,11,21-22H,8,10,12-13H2 | PDB
KEGG
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382493
(CHEMBL2024116)Show InChI InChI=1S/C16H14FN5/c1-9-7-12(8-10(2)19-9)15-14(20-16(18)22-21-15)11-3-5-13(17)6-4-11/h3-8H,1-2H3,(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274979
(5-(3-butylpyrrolidin-3-yl)-1H-indole | CHEMBL46358...)Show InChI InChI=1S/C16H22N2/c1-2-3-7-16(8-10-17-12-16)14-4-5-15-13(11-14)6-9-18-15/h4-6,9,11,17-18H,2-3,7-8,10,12H2,1H3 | PDB
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274950
(5-(3-phenethylpyrrolidin-3-yl)-1H-indole | CHEMBL5...)Show InChI InChI=1S/C20H22N2/c1-2-4-16(5-3-1)8-10-20(11-13-21-15-20)18-6-7-19-17(14-18)9-12-22-19/h1-7,9,12,14,21-22H,8,10-11,13,15H2 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50275440
(3-(benzo[b]thiophen-5-yl)-3-benzylpyrrolidine | CH...)Show InChI InChI=1S/C19H19NS/c1-2-4-15(5-3-1)13-19(9-10-20-14-19)17-6-7-18-16(12-17)8-11-21-18/h1-8,11-12,20H,9-10,13-14H2 | NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of DAT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50382497
(CHEMBL2021950 | US10988455, Example 1(xli))Show InChI InChI=1S/C17H16N4O/c1-10-8-13(9-11(2)16(10)22)15-14(19-17(18)21-20-15)12-6-4-3-5-7-12/h3-9,22H,1-2H3,(H2,18,19,21) | PDB
Reactome pathway
KEGG
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| CHEMBL
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UniChem
Similars
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PubMed
| 16.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50275438
((+)-5-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-5-...)Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2 | Reactome pathway
KEGG
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PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50275438
((+)-5-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-5-...)Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-6-7-18-16(12-17)8-10-21-18/h1-8,10,12,20-21H,9,11,13-14H2 | Reactome pathway
KEGG
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| CHEMBL
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UniChem
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PubMed
| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50274954
(5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxamid...)Show InChI InChI=1S/C20H21N3O/c21-19(24)18-11-15-10-16(6-7-17(15)23-18)20(8-9-22-13-20)12-14-4-2-1-3-5-14/h1-7,10-11,22-23H,8-9,12-13H2,(H2,21,24) | NCI pathway
Reactome pathway
KEGG
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Similars
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PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of DAT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50274952
(CHEMBL512551 | ethyl 5-(3-benzylpyrrolidin-3-yl)-1...)Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1 Show InChI InChI=1S/C22H24N2O2/c1-2-26-21(25)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,2,10-11,14-15H2,1H3 | Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of NET (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50274918
((+)-6-(3-benzylpyrrolidin-3-yl)-1H-indole | (-)-6-...)Show InChI InChI=1S/C19H20N2/c1-2-4-15(5-3-1)13-19(9-11-20-14-19)17-7-6-16-8-10-21-18(16)12-17/h1-8,10,12,20-21H,9,11,13-14H2 | NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of DAT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382490
(CHEMBL2024113 | US10988455, Example 1(xxx))Show InChI InChI=1S/C17H16N4/c1-11-8-12(2)10-14(9-11)16-15(19-17(18)21-20-16)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 21.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274975
(5-(3-benzylpyrrolidin-3-yl)-N,N-dimethyl-1H-indole...)Show SMILES CN(C)C(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1 Show InChI InChI=1S/C22H25N3O/c1-25(2)21(26)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274919
(3-(3-benzylpyrrolidin-3-yl)-1H-indole | CHEMBL5144...)Show InChI InChI=1S/C19H20N2/c1-2-6-15(7-3-1)12-19(10-11-20-14-19)17-13-21-18-9-5-4-8-16(17)18/h1-9,13,20-21H,10-12,14H2 | PDB
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| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50382494
(CHEMBL2024117 | US10988455, Example 1(cliv))Show InChI InChI=1S/C16H13F2N5/c1-8-3-10(4-9(2)20-8)15-14(21-16(19)23-22-15)11-5-12(17)7-13(18)6-11/h3-7H,1-2H3,(H2,19,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
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| 27.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50382498
(CHEMBL2024119 | US10988455, Example 1(ccix))Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24) | PDB
Reactome pathway
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| 31.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Heptares Therapeutics Limited
Curated by ChEMBL
| Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting |
J Med Chem 55: 1898-903 (2012)
Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50274949
(5-(3-(3-methoxybenzyl)pyrrolidin-3-yl)-1H-indole |...)Show InChI InChI=1S/C20H22N2O/c1-23-18-4-2-3-15(11-18)13-20(8-10-21-14-20)17-5-6-19-16(12-17)7-9-22-19/h2-7,9,11-12,21-22H,8,10,13-14H2,1H3 | PDB
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of SERT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
Neuromedin-B receptor
(Homo sapiens (Human)) | BDBM50289794
(CHEMBL292119 | [2-(1H-Indol-3-yl)-1-isobutylcarbam...)Show SMILES CC(C)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C39H39N5O3/c1-28(2)23-41-37(45)36(22-29-24-40-35-21-13-12-20-34(29)35)43-38(46)47-26-33-25-44(27-42-33)39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-21,24-25,27-28,36,40H,22-23,26H2,1-2H3,(H,41,45)(H,43,46) | PDB
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity for human neuromedin B(hNMB) receptor expressed in CHO cells |
Bioorg Med Chem Lett 7: 1957-1962 (1997)
Article DOI: 10.1016/S0960-894X(97)00346-6
BindingDB Entry DOI: 10.7270/Q28W3DSG |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50274952
(CHEMBL512551 | ethyl 5-(3-benzylpyrrolidin-3-yl)-1...)Show SMILES CCOC(=O)c1cc2cc(ccc2[nH]1)C1(Cc2ccccc2)CCNC1 Show InChI InChI=1S/C22H24N2O2/c1-2-26-21(25)20-13-17-12-18(8-9-19(17)24-20)22(10-11-23-15-22)14-16-6-4-3-5-7-16/h3-9,12-13,23-24H,2,10-11,14-15H2,1H3 | NCI pathway
Reactome pathway
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| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Inhibition of DAT (unknown origin) |
Bioorg Med Chem Lett 18: 6062-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.025
BindingDB Entry DOI: 10.7270/Q29886TF |
More data for this
Ligand-Target Pair | |
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