Found 25 hits with Last Name = 'reakes' 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 |
|---|
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188311
(2-(3-(8-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc2n1CC(O)=O |(10.93,-.53,;9.39,-.54,;8.49,-1.8,;8.97,-3.27,;10.47,-3.56,;10.96,-5.02,;9.94,-6.18,;8.43,-5.87,;7.42,-7.01,;7.91,-8.47,;5.92,-6.71,;5.43,-5.25,;6.45,-4.1,;7.95,-4.41,;7.01,-1.33,;5.67,-2.1,;4.34,-1.33,;3,-2.1,;4.34,.22,;5.67,.99,;7,.22,;8.48,.71,;8.95,2.17,;10.46,2.5,;11.5,1.36,;10.93,3.97,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188300
(2-(2,5-dimethyl-3-(7-(trifluoromethyl)quinolin-4-y...)Show SMILES Cc1c(-c2ccnc3cc(ccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(11.76,-35.94,;10.22,-35.95,;9.31,-37.22,;9.8,-38.68,;11.3,-38.98,;11.79,-40.43,;10.76,-41.59,;9.25,-41.28,;8.24,-42.42,;6.75,-42.12,;6.26,-40.66,;7.28,-39.52,;8.77,-39.82,;5.73,-43.27,;4.63,-44.36,;6.85,-44.33,;4.61,-42.21,;7.83,-36.74,;6.49,-37.51,;5.16,-36.74,;3.83,-37.51,;5.16,-35.19,;6.49,-34.42,;7.83,-35.19,;9.3,-34.7,;9.77,-33.24,;11.28,-32.91,;12.32,-34.05,;11.76,-31.44,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)16-7-8-26-18-10-14(22(23,24)25)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,28,29) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188305
(2-(2,5-dimethyl-3-(8-(trifluoromethyl)quinolin-4-y...)Show SMILES Cc1c(-c2ccnc3c(cccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(26.72,-33.91,;25.18,-33.91,;24.27,-35.18,;24.75,-36.64,;26.26,-36.94,;26.74,-38.39,;25.72,-39.55,;24.21,-39.24,;23.2,-40.38,;21.7,-40.08,;21.21,-38.62,;22.23,-37.48,;23.73,-37.79,;23.69,-41.84,;24.08,-43.32,;25.16,-41.4,;22.22,-42.29,;22.79,-34.71,;21.45,-35.47,;20.12,-34.7,;18.78,-35.47,;20.12,-33.16,;21.45,-32.39,;22.78,-33.15,;24.26,-32.67,;24.73,-31.2,;26.24,-30.88,;27.28,-32.01,;26.71,-29.41,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188309
(2-(3-(8-fluoroquinolin-4-yl)-2,5-dimethyl-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(F)cccc23)c2cc(C)ccc2n1CC(O)=O |(24.76,-.53,;23.22,-.54,;22.31,-1.8,;22.79,-3.27,;24.3,-3.56,;24.78,-5.02,;23.76,-6.18,;22.25,-5.87,;21.24,-7.01,;21.73,-8.47,;19.74,-6.71,;19.25,-5.25,;20.27,-4.1,;21.77,-4.41,;20.83,-1.33,;19.49,-2.1,;18.16,-1.33,;16.82,-2.1,;18.16,.22,;19.49,.99,;20.82,.22,;22.3,.71,;22.77,2.17,;24.28,2.5,;25.32,1.36,;24.75,3.97,)| Show InChI InChI=1S/C21H17FN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188307
(2-(3-(7-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...)Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(C)ccc2n1CC(O)=O |(-.89,-17.71,;-2.43,-17.72,;-3.33,-18.98,;-2.85,-20.44,;-1.35,-20.74,;-.86,-22.2,;-1.89,-23.36,;-3.4,-23.04,;-4.41,-24.19,;-5.9,-23.88,;-6.92,-25.04,;-6.39,-22.43,;-5.37,-21.28,;-3.88,-21.59,;-4.82,-18.51,;-6.15,-19.27,;-7.49,-18.5,;-8.82,-19.27,;-7.49,-16.96,;-6.16,-16.19,;-4.82,-16.95,;-3.34,-16.47,;-2.87,-15,;-1.37,-14.68,;-.33,-15.81,;-.89,-13.21,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188299
(2-(3-(8-methoxyquinolin-4-yl)-2,5-dimethyl-1H-indo...)Show SMILES COc1cccc2c(ccnc12)-c1c(C)n(CC(O)=O)c2ccc(C)cc12 |(-5.5,-28.92,;-4.48,-27.76,;-4.97,-26.3,;-6.47,-26,;-6.96,-24.54,;-5.94,-23.4,;-4.44,-23.71,;-3.42,-22.56,;-1.92,-22.86,;-1.43,-24.32,;-2.45,-25.48,;-3.96,-25.16,;-3.9,-21.1,;-3,-19.84,;-1.46,-19.83,;-3.91,-18.59,;-3.44,-17.12,;-1.93,-16.8,;-.89,-17.93,;-1.46,-15.33,;-5.39,-19.07,;-6.72,-18.31,;-8.05,-19.08,;-8.05,-20.62,;-9.39,-21.39,;-6.72,-21.39,;-5.38,-20.63,)| Show InChI InChI=1S/C22H20N2O3/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)27-3/h4-11H,12H2,1-3H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188308
(2-(3-(8-cyanoquinolin-4-yl)-2,5-dimethyl-1H-indol-...)Show SMILES Cc1c(-c2ccnc3c(cccc23)C#N)c2cc(C)ccc2n1CC(O)=O |(27.67,-17.48,;26.13,-17.49,;25.23,-18.76,;25.71,-20.22,;27.21,-20.52,;27.7,-21.97,;26.68,-23.13,;25.17,-22.82,;24.15,-23.96,;22.66,-23.66,;22.17,-22.2,;23.19,-21.06,;24.68,-21.37,;24.65,-25.42,;25.14,-26.88,;23.74,-18.28,;22.41,-19.05,;21.07,-18.28,;19.73,-19.05,;21.07,-16.73,;22.4,-15.96,;23.74,-16.73,;25.22,-16.24,;25.69,-14.78,;27.19,-14.45,;28.23,-15.59,;27.67,-12.98,)| Show InChI InChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188314
(2-(2,5-dimethyl-3-(2-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2cc(C)nc3ccccc23)c2cc(C)ccc2n1CC(O)=O |(28.12,-18.42,;26.58,-18.43,;25.68,-19.69,;26.16,-21.15,;27.66,-21.45,;28.15,-22.91,;29.66,-23.22,;27.13,-24.07,;25.62,-23.76,;24.61,-24.9,;23.11,-24.59,;22.62,-23.14,;23.64,-21.99,;25.14,-22.3,;24.2,-19.22,;22.86,-19.99,;21.52,-19.22,;20.19,-19.98,;21.53,-17.67,;22.86,-16.9,;24.19,-17.66,;25.67,-17.18,;26.14,-15.72,;27.64,-15.39,;28.68,-16.53,;28.12,-13.92,)| Show InChI InChI=1S/C22H20N2O2/c1-13-8-9-20-18(10-13)22(15(3)24(20)12-21(25)26)17-11-14(2)23-19-7-5-4-6-16(17)19/h4-11H,12H2,1-3H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188313
(2-(2,5-dimethyl-3-(quinolin-4-yl)-1H-indol-1-yl)ac...)Show SMILES Cc1c(-c2ccnc3ccccc23)c2cc(C)ccc2n1CC(O)=O |(12.8,-17.54,;11.26,-17.55,;10.36,-18.82,;10.84,-20.28,;12.34,-20.58,;12.83,-22.03,;11.81,-23.19,;10.3,-22.88,;9.29,-24.02,;7.79,-23.72,;7.3,-22.26,;8.32,-21.12,;9.82,-21.43,;8.87,-18.34,;7.54,-19.11,;6.2,-18.34,;4.87,-19.11,;6.21,-16.8,;7.53,-16.02,;8.87,-16.79,;10.35,-16.31,;10.82,-14.84,;12.32,-14.51,;13.36,-15.65,;12.8,-13.04,)| Show InChI InChI=1S/C21H18N2O2/c1-13-7-8-19-17(11-13)21(14(2)23(19)12-20(24)25)16-9-10-22-18-6-4-3-5-15(16)18/h3-11H,12H2,1-2H3,(H,24,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188310
(2-(2,5-dimethyl-3-(8-(methylsulfonyl)quinolin-4-yl...)Show SMILES Cc1c(-c2ccnc3c(cccc23)S(C)(=O)=O)c2cc(C)ccc2n1CC(O)=O |(13.57,-17.56,;12.03,-17.57,;11.12,-18.83,;11.61,-20.29,;13.11,-20.59,;13.6,-22.05,;12.57,-23.21,;11.06,-22.89,;10.05,-24.03,;8.56,-23.73,;8.07,-22.27,;9.09,-21.13,;10.58,-21.44,;10.54,-25.49,;11.04,-26.95,;11.87,-24.71,;9.2,-26.25,;9.64,-18.36,;8.31,-19.12,;6.97,-18.35,;5.64,-19.12,;6.97,-16.81,;8.3,-16.04,;9.64,-16.8,;11.12,-16.32,;11.59,-14.85,;13.09,-14.53,;14.13,-15.66,;13.57,-13.06,)| Show InChI InChI=1S/C22H20N2O4S/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)29(3,27)28/h4-11H,12H2,1-3H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Homo sapiens (Human)) | BDBM50188302
(2-(1-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...)Show SMILES COc1ccc2n(c(C)c(CC(O)=O)c2c1)-c1ccnc2cc(Cl)ccc12 |(-9.26,-.49,;-7.93,.28,;-6.59,-.48,;-6.59,-2.03,;-5.26,-2.8,;-3.92,-2.03,;-2.44,-2.5,;-1.53,-1.24,;.01,-1.23,;-2.45,.01,;-1.98,1.47,;-.47,1.8,;.57,.66,;0,3.27,;-3.93,-.48,;-5.26,.29,;-1.96,-3.97,;-.45,-4.26,;.04,-5.72,;-.99,-6.88,;-2.5,-6.57,;-3.51,-7.71,;-5.01,-7.41,;-6.02,-8.56,;-5.5,-5.95,;-4.48,-4.8,;-2.98,-5.11,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition of COX1-mediated platelet aggregation |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188304
(2-(3-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...)Show SMILES COc1ccc2n(CC(O)=O)c(C)c(-c3ccnc4cc(Cl)ccc34)c2c1 |(5.11,-4.86,;5.12,-3.32,;6.45,-2.56,;6.45,-1.01,;7.78,-.24,;9.11,-1,;10.59,-.52,;11.06,.95,;12.57,1.27,;13.61,.13,;13.05,2.74,;11.51,-1.77,;13.05,-1.76,;10.6,-3.03,;11.09,-4.5,;12.59,-4.8,;13.08,-6.25,;12.05,-7.41,;10.54,-7.1,;9.53,-8.24,;8.03,-7.94,;7.02,-9.09,;7.55,-6.48,;8.56,-5.34,;10.06,-5.64,;9.12,-2.56,;7.78,-3.33,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-21(16-7-8-23-18-9-13(22)3-5-15(16)18)17-10-14(27-2)4-6-19(17)24(12)11-20(25)26/h3-10H,11H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
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AffyNet
| CHEMBL
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 |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188306
(2-(2,5-dimethyl-3-(6-(trifluoromethyl)quinolin-4-y...)Show SMILES Cc1c(-c2ccnc3ccc(cc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(-.91,-35.57,;-2.45,-35.58,;-3.36,-36.84,;-2.87,-38.3,;-1.37,-38.6,;-.88,-40.06,;-1.91,-41.22,;-3.42,-40.91,;-4.43,-42.05,;-5.92,-41.74,;-6.41,-40.29,;-5.39,-39.14,;-3.9,-39.45,;-7.92,-39.98,;-9.42,-39.57,;-8.28,-41.48,;-7.55,-38.48,;-4.84,-36.37,;-6.18,-37.14,;-7.51,-36.37,;-8.84,-37.13,;-7.51,-34.82,;-6.18,-34.05,;-4.84,-34.81,;-3.37,-34.33,;-2.9,-32.87,;-1.39,-32.54,;-.35,-33.68,;-.91,-31.07,)| Show InChI InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)15-7-8-26-18-5-4-14(10-16(15)18)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29) | PDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188312
(2-(3-(7-chloroquinolin-4-yl)-2,6-dimethyl-1H-indol...)Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2ccc(C)cc2n1CC(O)=O |(27.14,-1.36,;25.6,-1.36,;24.69,-2.63,;25.18,-4.09,;26.68,-4.39,;27.17,-5.85,;26.14,-7.01,;24.63,-6.69,;23.62,-7.83,;22.13,-7.53,;21.11,-8.69,;21.64,-6.07,;22.66,-4.93,;24.15,-5.24,;23.21,-2.16,;21.88,-2.92,;20.54,-2.15,;20.54,-.61,;19.21,.16,;21.87,.16,;23.21,-.6,;24.68,-.12,;25.16,1.35,;26.66,1.67,;27.7,.54,;27.14,3.15,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-5-17-19(9-12)24(11-20(25)26)13(2)21(17)16-7-8-23-18-10-14(22)4-6-15(16)18/h3-10H,11H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | 125 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Aldo-keto reductase family 1 member B1
(Rattus norvegicus) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition at rat aldose reductase |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188302
(2-(1-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...)Show SMILES COc1ccc2n(c(C)c(CC(O)=O)c2c1)-c1ccnc2cc(Cl)ccc12 |(-9.26,-.49,;-7.93,.28,;-6.59,-.48,;-6.59,-2.03,;-5.26,-2.8,;-3.92,-2.03,;-2.44,-2.5,;-1.53,-1.24,;.01,-1.23,;-2.45,.01,;-1.98,1.47,;-.47,1.8,;.57,.66,;0,3.27,;-3.93,-.48,;-5.26,.29,;-1.96,-3.97,;-.45,-4.26,;.04,-5.72,;-.99,-6.88,;-2.5,-6.57,;-3.51,-7.71,;-5.01,-7.41,;-6.02,-8.56,;-5.5,-5.95,;-4.48,-4.8,;-2.98,-5.11,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Homo sapiens (Human)) | BDBM50188307
(2-(3-(7-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...)Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(C)ccc2n1CC(O)=O |(-.89,-17.71,;-2.43,-17.72,;-3.33,-18.98,;-2.85,-20.44,;-1.35,-20.74,;-.86,-22.2,;-1.89,-23.36,;-3.4,-23.04,;-4.41,-24.19,;-5.9,-23.88,;-6.92,-25.04,;-6.39,-22.43,;-5.37,-21.28,;-3.88,-21.59,;-4.82,-18.51,;-6.15,-19.27,;-7.49,-18.5,;-8.82,-19.27,;-7.49,-16.96,;-6.16,-16.19,;-4.82,-16.95,;-3.34,-16.47,;-2.87,-15,;-1.37,-14.68,;-.33,-15.81,;-.89,-13.21,)| Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26) | PDB
UniProtKB/SwissProt
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| CHEMBL
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition of COX1 |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50188302
(2-(1-(7-chloroquinolin-4-yl)-5-methoxy-2-methyl-1H...)Show SMILES COc1ccc2n(c(C)c(CC(O)=O)c2c1)-c1ccnc2cc(Cl)ccc12 |(-9.26,-.49,;-7.93,.28,;-6.59,-.48,;-6.59,-2.03,;-5.26,-2.8,;-3.92,-2.03,;-2.44,-2.5,;-1.53,-1.24,;.01,-1.23,;-2.45,.01,;-1.98,1.47,;-.47,1.8,;.57,.66,;0,3.27,;-3.93,-.48,;-5.26,.29,;-1.96,-3.97,;-.45,-4.26,;.04,-5.72,;-.99,-6.88,;-2.5,-6.57,;-3.51,-7.71,;-5.01,-7.41,;-6.02,-8.56,;-5.5,-5.95,;-4.48,-4.8,;-2.98,-5.11,)| Show InChI InChI=1S/C21H17ClN2O3/c1-12-16(11-21(25)26)17-10-14(27-2)4-6-19(17)24(12)20-7-8-23-18-9-13(22)3-5-15(18)20/h3-10H,11H2,1-2H3,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition at recombinant human CYP2C19 |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
KEGG
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition at rat serotonin transporter |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition at recombinant human CYP2C19 |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 2
(Homo sapiens (Human)) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
PC cid
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| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition of COX2 |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin G/H synthase 1
(Homo sapiens (Human)) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
UniProtKB/SwissProt
antibodypedia
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CHEMBL
PC cid
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PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition of COX1 |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50188301
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)| Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Inhibition at CYP2C9 |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
Prostaglandin D2 receptor 2
(Homo sapiens (Human)) | BDBM50188303
(2-(2-methyl-1-(pyrimidin-4-yl)-1H-indol-3-yl)aceti...)Show InChI InChI=1S/C15H13N3O2/c1-10-12(8-15(19)20)11-4-2-3-5-13(11)18(10)14-6-7-16-9-17-14/h2-7,9H,8H2,1H3,(H,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca R&D Charnwood
Curated by ChEMBL
| Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells |
Bioorg Med Chem Lett 16: 4287-90 (2006)
Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7 |
More data for this
Ligand-Target Pair | |
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