Found 85 hits with Last Name = 'hofer' and Initial = 's' 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)) | BDBM50477491
(CHEMBL398034)Show SMILES Clc1cccc(Cl)c1S(=O)(=O)N1CCOc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C18H19Cl2N3O3S/c19-13-3-1-4-14(20)18(13)27(24,25)23-11-12-26-17-15(5-2-6-16(17)23)22-9-7-21-8-10-22/h1-6,21H,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477488
(CHEMBL394690)Show SMILES COc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1F Show InChI InChI=1S/C19H22FN3O4S/c1-26-14-12-16(22-8-6-21-7-9-22)19-17(13-14)23(10-11-27-19)28(24,25)18-5-3-2-4-15(18)20/h2-5,12-13,21H,6-11H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.158 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477473
(CHEMBL246918)Show SMILES CC1(C)CN(c2cccc(N3CCNCC3)c2O1)S(=O)(=O)c1ccccc1F Show InChI InChI=1S/C20H24FN3O3S/c1-20(2)14-24(28(25,26)18-9-4-3-6-15(18)21)17-8-5-7-16(19(17)27-20)23-12-10-22-11-13-23/h3-9,22H,10-14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477479
(CHEMBL246706)Show SMILES COc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H23N3O4S/c1-25-15-13-17(21-9-7-20-8-10-21)19-18(14-15)22(11-12-26-19)27(23,24)16-5-3-2-4-6-16/h2-6,13-14,20H,7-12H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477475
(CHEMBL246499)Show SMILES Cc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1F Show InChI InChI=1S/C19H22FN3O3S/c1-14-12-16(22-8-6-21-7-9-22)19-17(13-14)23(10-11-26-19)27(24,25)18-5-3-2-4-15(18)20/h2-5,12-13,21H,6-11H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477489
(CHEMBL246705)Show SMILES Fc1ccccc1S(=O)(=O)N1CCOc2c(cc(Cl)cc12)N1CCNCC1 Show InChI InChI=1S/C18H19ClFN3O3S/c19-13-11-15(22-7-5-21-6-8-22)18-16(12-13)23(9-10-26-18)27(24,25)17-4-2-1-3-14(17)20/h1-4,11-12,21H,5-10H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477477
(CHEMBL246291)Show SMILES Clc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1cccc2nonc12 Show InChI InChI=1S/C18H18ClN5O4S/c19-12-10-14(23-6-4-20-5-7-23)18-15(11-12)24(8-9-27-18)29(25,26)16-3-1-2-13-17(16)22-28-21-13/h1-3,10-11,20H,4-9H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477497
(CHEMBL246498)Show SMILES Clc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1cccc2cccnc12 Show InChI InChI=1S/C21H21ClN4O3S/c22-16-13-17(25-9-7-23-8-10-25)21-18(14-16)26(11-12-29-21)30(27,28)19-5-1-3-15-4-2-6-24-20(15)19/h1-6,13-14,23H,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477487
(CHEMBL246704)Show SMILES Fc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1F Show InChI InChI=1S/C18H19F2N3O3S/c19-13-11-15(22-7-5-21-6-8-22)18-16(12-13)23(9-10-26-18)27(24,25)17-4-2-1-3-14(17)20/h1-4,11-12,21H,5-10H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477490
(CHEMBL394691)Show SMILES Fc1ccccc1S(=O)(=O)N1CC2(CCC2)Oc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C21H24FN3O3S/c22-16-5-1-2-8-19(16)29(26,27)25-15-21(9-4-10-21)28-20-17(6-3-7-18(20)25)24-13-11-23-12-14-24/h1-3,5-8,23H,4,9-15H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477472
(CHEMBL398036)Show SMILES Clc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1cccc2ccccc12 Show InChI InChI=1S/C22H22ClN3O3S/c23-17-14-19(25-10-8-24-9-11-25)22-20(15-17)26(12-13-29-22)30(27,28)21-7-3-5-16-4-1-2-6-18(16)21/h1-7,14-15,24H,8-13H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477483
(CHEMBL246078)Show InChI InChI=1S/C18H20FN3O3S/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21/h1-7,20H,8-13H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477471
(CHEMBL246917)Show SMILES Nc1ccc(cc1)S(=O)(=O)N1CCOc2c(cc(F)cc12)N1CCNCC1 Show InChI InChI=1S/C18H21FN4O3S/c19-13-11-16(22-7-5-21-6-8-22)18-17(12-13)23(9-10-26-18)27(24,25)15-3-1-14(20)2-4-15/h1-4,11-12,21H,5-10,20H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477494
(CHEMBL246079)Show SMILES Clc1cccc(c1)S(=O)(=O)N1CCOc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C18H20ClN3O3S/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21/h1-6,13,20H,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477478
(CHEMBL246500)Show SMILES Cc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1C#N Show InChI InChI=1S/C20H22N4O3S/c1-15-12-17(23-8-6-22-7-9-23)20-18(13-15)24(10-11-27-20)28(25,26)19-5-3-2-4-16(19)14-21/h2-5,12-13,22H,6-11H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477470
(CHEMBL394689)Show SMILES Cc1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H23N3O3S/c1-15-13-17(21-9-7-20-8-10-21)19-18(14-15)22(11-12-25-19)26(23,24)16-5-3-2-4-6-16/h2-6,13-14,20H,7-12H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477492
(CHEMBL398035)Show SMILES Clc1ccccc1S(=O)(=O)N1CCOc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C18H20ClN3O3S/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21/h1-7,20H,8-13H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477474
(CHEMBL247121)Show SMILES CC1(C)CN(c2cc(F)cc(C3CCNCC3)c2O1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C21H25FN2O3S/c1-21(2)14-24(28(25,26)17-6-4-3-5-7-17)19-13-16(22)12-18(20(19)27-21)15-8-10-23-11-9-15/h3-7,12-13,15,23H,8-11,14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477495
(CHEMBL394949)Show SMILES Clc1cc2N(CCOc2c(c1)N1CCCNCC1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H22ClN3O3S/c20-15-13-17(22-9-4-7-21-8-10-22)19-18(14-15)23(11-12-26-19)27(24,25)16-5-2-1-3-6-16/h1-3,5-6,13-14,21H,4,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477496
(CHEMBL438675)Show SMILES CC1(C)CN(c2cc(F)cc(C3CCNCC3)c2O1)S(=O)(=O)c1cccc(F)c1 Show InChI InChI=1S/C21H24F2N2O3S/c1-21(2)13-25(29(26,27)17-5-3-4-15(22)10-17)19-12-16(23)11-18(20(19)28-21)14-6-8-24-9-7-14/h3-5,10-12,14,24H,6-9,13H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477486
(CHEMBL246916)Show SMILES CC(C)(C)c1cc(N2CCNCC2)c2OCCN(c2c1)S(=O)(=O)c1ccccc1F Show InChI InChI=1S/C22H28FN3O3S/c1-22(2,3)16-14-18(25-10-8-24-9-11-25)21-19(15-16)26(12-13-29-21)30(27,28)20-7-5-4-6-17(20)23/h4-7,14-15,24H,8-13H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477480
(CHEMBL246080)Show SMILES Fc1cccc(c1)S(=O)(=O)N1CCOc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C18H20FN3O3S/c19-14-3-1-4-15(13-14)26(23,24)22-11-12-25-18-16(5-2-6-17(18)22)21-9-7-20-8-10-21/h1-6,13,20H,7-12H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477493
(CHEMBL246077)Show InChI InChI=1S/C18H21N3O3S/c22-25(23,15-5-2-1-3-6-15)21-13-14-24-18-16(7-4-8-17(18)21)20-11-9-19-10-12-20/h1-8,19H,9-14H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477482
(CHEMBL247120)Show SMILES CC1CN(CC(C)N1)c1cc(C)cc2N(CCOc12)S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H26ClN3O3S/c1-14-10-19(24-12-15(2)23-16(3)13-24)21-20(11-14)25(8-9-28-21)29(26,27)18-6-4-17(22)5-7-18/h4-7,10-11,15-16,23H,8-9,12-13H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477481
(CHEMBL247325)Show SMILES CN(C)CCNc1cccc2N(CC(C)(C)Oc12)S(=O)(=O)c1cccc(F)c1 Show InChI InChI=1S/C20H26FN3O3S/c1-20(2)14-24(28(25,26)16-8-5-7-15(21)13-16)18-10-6-9-17(19(18)27-20)22-11-12-23(3)4/h5-10,13,22H,11-12,14H2,1-4H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 126 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477485
(CHEMBL246289)Show SMILES CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)N1CCOc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C19H24N4O5S2/c1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h2-7,14,20-21H,8-13H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477476
(CHEMBL246290)Show SMILES CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(cccc12)N1CCNCC1 Show InChI InChI=1S/C19H23N3O5S2/c1-28(23,24)17-7-2-3-8-18(17)29(25,26)22-13-14-27-19-15(5-4-6-16(19)22)21-11-9-20-10-12-21/h2-8,20H,9-14H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50477484
(CHEMBL247119)Show InChI InChI=1S/C14H13FN2O3S/c15-10-4-1-2-7-13(10)21(18,19)17-8-9-20-14-11(16)5-3-6-12(14)17/h1-7H,8-9,16H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 17: 3504-7 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.093
BindingDB Entry DOI: 10.7270/Q29P34FX |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305083
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517181
(CHEMBL4541628)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12 Show InChI InChI=1S/C29H31BrN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379211
(CHEMBL2011288)Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1 Show InChI InChI=1S/C28H23BrN2O5/c1-34-20-9-10-22-21(13-20)18(15-31-22)11-12-30-28(33)26-14-23(32)27-24(3-2-4-25(27)36-26)35-16-17-5-7-19(29)8-6-17/h2-10,13-15,31H,11-12,16H2,1H3,(H,30,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517187
(CHEMBL4464335 | US11053226, Example 1-7)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 115 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517173
(CHEMBL4579956 | US11053226, Example 3-2)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12 Show InChI InChI=1S/C30H31BrN4O4/c1-3-27(37)34-15-21(16-34)32-26(36)17-35-24-10-9-20(31)13-23(24)28(29(35)18-7-8-18)30(38)33-12-11-22-19(14-33)5-4-6-25(22)39-2/h3-6,9-10,13,18,21H,1,7-8,11-12,14-17H2,2H3,(H,32,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 139 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517182
(CHEMBL4591653 | US11053226, Example 3-1)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C29H31ClN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379213
(CHEMBL2011290)Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCCc5ccccc5)cccc4o3)c2c1 Show InChI InChI=1S/C29H26N2O5/c1-34-21-10-11-23-22(16-21)20(18-31-23)12-14-30-29(33)27-17-24(32)28-25(8-5-9-26(28)36-27)35-15-13-19-6-3-2-4-7-19/h2-11,16-18,31H,12-15H2,1H3,(H,30,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379209
(CHEMBL2011282)Show SMILES COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC Show InChI InChI=1S/C27H25NO6/c1-31-21-12-11-18(15-24(21)32-2)13-14-28-27(30)25-16-20(29)26-22(9-6-10-23(26)34-25)33-17-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50386735
(CHEMBL404782)Show SMILES COc1cc(OC)cc(\C=C\C(=O)c2c(O)cc(OC)cc2OC)c1 Show InChI InChI=1S/C19H20O6/c1-22-13-7-12(8-14(9-13)23-2)5-6-16(20)19-17(21)10-15(24-3)11-18(19)25-4/h5-11,21H,1-4H3/b6-5+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis |
J Med Chem 55: 3193-200 (2012)
Article DOI: 10.1021/jm2016528
BindingDB Entry DOI: 10.7270/Q2VQ33QD |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517180
(CHEMBL4457550 | US11053226, Example 82)Show SMILES COc1cccc2CN(CCc12)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12 Show InChI InChI=1S/C28H29BrN4O4/c1-4-26(35)32-13-20(14-32)30-25(34)16-33-15-23(22-11-19(29)10-17(2)27(22)33)28(36)31-9-8-21-18(12-31)6-5-7-24(21)37-3/h4-7,10-11,15,20H,1,8-9,12-14,16H2,2-3H3,(H,30,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 174 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379208
(CHEMBL2011287)Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccccc5)cccc4o3)c2c1 Show InChI InChI=1S/C28H24N2O5/c1-33-20-10-11-22-21(14-20)19(16-30-22)12-13-29-28(32)26-15-23(31)27-24(8-5-9-25(27)35-26)34-17-18-6-3-2-4-7-18/h2-11,14-16,30H,12-13,17H2,1H3,(H,29,32) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379212
(CHEMBL2011289)Show SMILES COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(C)cc5)cccc4o3)c2c1 Show InChI InChI=1S/C29H26N2O5/c1-18-6-8-19(9-7-18)17-35-25-4-3-5-26-28(25)24(32)15-27(36-26)29(33)30-13-12-20-16-31-23-11-10-21(34-2)14-22(20)23/h3-11,14-16,31H,12-13,17H2,1-2H3,(H,30,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517187
(CHEMBL4464335 | US11053226, Example 1-7)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C2CC2)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Cl)cc12 Show InChI InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 219 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50386736
(CHEMBL406837)Show InChI InChI=1S/C18H18O5/c1-21-13-6-4-5-12(9-13)7-8-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b8-7+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis |
J Med Chem 55: 3193-200 (2012)
Article DOI: 10.1021/jm2016528
BindingDB Entry DOI: 10.7270/Q2VQ33QD |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50386738
(CHEMBL1834565)Show InChI InChI=1S/C20H19NO3/c1-21-13-16(14-7-4-5-8-17(14)21)18(22)12-11-15-19(23-2)9-6-10-20(15)24-3/h4-13H,1-3H3/b12-11+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis |
J Med Chem 55: 3193-200 (2012)
Article DOI: 10.1021/jm2016528
BindingDB Entry DOI: 10.7270/Q2VQ33QD |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517181
(CHEMBL4541628)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2c(C)cc(Br)cc12 Show InChI InChI=1S/C29H31BrN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 299 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517179
(CHEMBL4520093 | US11053226, Example 13)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12 Show InChI InChI=1S/C28H29BrN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 299 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50386734
(CHEMBL260654)Show SMILES COc1cc(O)c(C(=O)\C=C\c2c(OC)cccc2OC)c(OC)c1 Show InChI InChI=1S/C19H20O6/c1-22-12-10-15(21)19(18(11-12)25-4)14(20)9-8-13-16(23-2)6-5-7-17(13)24-3/h5-11,21H,1-4H3/b9-8+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis |
J Med Chem 55: 3193-200 (2012)
Article DOI: 10.1021/jm2016528
BindingDB Entry DOI: 10.7270/Q2VQ33QD |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50386739
(CHEMBL1834568)Show SMILES COc1ccc2n(C)cc(C(=O)\C=C\c3c(OC)cc(OC)cc3OC)c2c1 Show InChI InChI=1S/C22H23NO5/c1-23-13-18(17-10-14(25-2)6-8-19(17)23)20(24)9-7-16-21(27-4)11-15(26-3)12-22(16)28-5/h6-13H,1-5H3/b9-7+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis |
J Med Chem 55: 3193-200 (2012)
Article DOI: 10.1021/jm2016528
BindingDB Entry DOI: 10.7270/Q2VQ33QD |
More data for this
Ligand-Target Pair | |
GTPase KRas
(Homo sapiens (Human)) | BDBM50517189
(CHEMBL4573277 | US11053226, Example 41)Show SMILES COc1cccc2CN(CCc12)C(=O)c1c(C)n(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Cl)cc12 Show InChI InChI=1S/C28H29ClN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 369 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani... |
ACS Med Chem Lett 10: 1302-1308 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50386737
(CHEMBL1834566)Show SMILES COc1cc(OC)c(\C=C\C(=O)c2cn(C)c3ccccc23)c(OC)c1 Show InChI InChI=1S/C21H21NO4/c1-22-13-17(15-7-5-6-8-18(15)22)19(23)10-9-16-20(25-3)11-14(24-2)12-21(16)26-4/h5-13H,1-4H3/b10-9+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 450 | n/a | n/a | n/a | n/a | n/a | n/a |
BMSSI UMR 5086 CNRS /Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux expressed in HEK293 cells after 48 hrs by flow cytometric analysis |
J Med Chem 55: 3193-200 (2012)
Article DOI: 10.1021/jm2016528
BindingDB Entry DOI: 10.7270/Q2VQ33QD |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50379210
(CHEMBL2011286)Show SMILES COc1ccc(CCNC(=O)c2cc(=O)c3c(OCCc4ccc(OC)c(OC)c4)cccc3o2)cc1OC Show InChI InChI=1S/C30H31NO8/c1-34-22-10-8-19(16-26(22)36-3)12-14-31-30(33)28-18-21(32)29-24(6-5-7-25(29)39-28)38-15-13-20-9-11-23(35-2)27(17-20)37-4/h5-11,16-18H,12-15H2,1-4H3,(H,31,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS/Universit£ Lyon 1
Curated by ChEMBL
| Assay Description
Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytometry |
J Med Chem 55: 966-70 (2012)
Article DOI: 10.1021/jm201404w
BindingDB Entry DOI: 10.7270/Q2KH0PBT |
More data for this
Ligand-Target Pair | |
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