Found 150 hits Enz. Inhib. hit(s) with all data for entry = 50034470 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 |
|---|
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362957
(CHEMBL1946757)Show SMILES COc1ccc2c(noc2c1)-n1c2cc(ccc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wU:27.30,(3.39,4.69,;2.06,5.47,;.72,4.7,;.72,3.15,;-.63,2.39,;-1.96,3.17,;-3.42,2.72,;-4.32,3.96,;-3.41,5.2,;-1.95,4.71,;-.61,5.48,;-4.18,1.38,;-5.65,.89,;-6.98,1.66,;-8.31,.89,;-8.31,-.66,;-6.98,-1.43,;-5.64,-.65,;-4.17,-1.12,;-4.14,-2.66,;-2.8,-3.41,;-2.78,-4.94,;-1.43,-5.69,;-.11,-4.9,;1.24,-5.64,;-.14,-3.35,;1.17,-2.55,;2.52,-3.3,;2.55,-4.84,;3.84,-2.5,;5.19,-3.24,;3.81,-.96,;-1.49,-2.61,;-3.27,.14,;-1.73,.15,;-9.64,1.66,;-9.64,3.2,;-10.97,.89,;-10.8,2.43,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-19-8-4-15(26(28,29)30)10-20(19)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362956
(CHEMBL1946756)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(OC(F)(F)F)cc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O |r,wU:32.35,(27.18,-40.65,;25.85,-39.88,;24.51,-40.64,;24.51,-42.19,;23.16,-42.96,;21.83,-42.18,;20.37,-42.63,;19.47,-41.39,;20.38,-40.15,;21.85,-40.63,;23.18,-39.87,;19.61,-43.97,;18.15,-44.45,;16.81,-43.69,;15.48,-44.46,;15.48,-46,;14.15,-46.77,;12.81,-46,;11.48,-46.77,;12.81,-44.46,;11.47,-45.23,;16.82,-46.77,;18.16,-45.99,;19.63,-46.46,;19.65,-48,;21,-48.75,;21.01,-50.29,;22.36,-51.03,;23.68,-50.24,;25.03,-50.99,;23.65,-48.69,;24.97,-47.9,;26.32,-48.64,;26.35,-50.18,;27.63,-47.84,;28.98,-48.59,;27.6,-46.3,;22.3,-47.95,;20.53,-45.21,;22.07,-45.2,)| Show InChI InChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-16(39-26(28,29)30)5-8-19(20)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362955
(CHEMBL1946755)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wU:27.30,(5.09,-40.95,;3.76,-40.17,;2.42,-40.94,;2.42,-42.49,;1.08,-43.25,;-.25,-42.47,;-1.71,-42.92,;-2.62,-41.68,;-1.7,-40.44,;-.24,-40.93,;1.09,-40.16,;-2.48,-44.26,;-3.94,-44.75,;-5.28,-43.98,;-6.61,-44.75,;-6.61,-46.3,;-5.27,-47.07,;-3.93,-46.29,;-2.46,-46.76,;-2.44,-48.3,;-1.09,-49.05,;-1.08,-50.58,;.27,-51.33,;1.59,-50.54,;2.94,-51.28,;1.56,-48.99,;2.88,-48.19,;4.23,-48.94,;4.26,-50.48,;5.54,-48.14,;6.89,-48.88,;5.51,-46.6,;.21,-48.25,;-1.56,-45.5,;-.02,-45.49,;-7.94,-47.07,;-9.28,-46.3,;-7.94,-48.61,;-9.29,-47.83,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-15(26(28,29)30)4-8-19(20)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362958
(CHEMBL1946758)Show SMILES COc1ccc2c(noc2c1)-n1c2cc(OC(F)(F)F)ccc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O |r,wU:32.35,(27.64,4.76,;26.31,5.54,;24.97,4.77,;24.97,3.22,;23.62,2.46,;22.29,3.24,;20.83,2.79,;19.93,4.03,;20.84,5.27,;22.31,4.78,;23.64,5.55,;20.07,1.45,;18.61,.96,;17.27,1.73,;15.94,.96,;14.61,1.73,;13.27,.96,;11.94,1.73,;13.27,-.58,;11.93,.19,;15.94,-.59,;17.27,-1.36,;18.61,-.58,;20.08,-1.05,;20.11,-2.59,;21.46,-3.34,;21.47,-4.87,;22.82,-5.62,;24.14,-4.83,;25.49,-5.57,;24.11,-3.28,;25.43,-2.48,;26.77,-3.23,;26.81,-4.77,;28.09,-2.43,;29.44,-3.17,;28.06,-.89,;22.76,-2.54,;20.98,.21,;22.52,.22,)| Show InChI InChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-19-8-5-16(39-26(28,29)30)10-20(19)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362953
(CHEMBL1947143)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O |r,wU:27.30,(27.1,-12.24,;25.78,-11.45,;24.43,-12.2,;24.41,-13.75,;23.06,-14.49,;21.74,-13.7,;20.27,-14.13,;19.39,-12.88,;20.31,-11.65,;21.77,-12.15,;23.11,-11.41,;19.49,-15.46,;18.02,-15.93,;16.7,-15.15,;15.36,-15.9,;15.34,-17.45,;16.66,-18.23,;18.01,-17.47,;19.48,-17.96,;19.48,-19.5,;20.82,-20.26,;20.82,-21.8,;22.15,-22.56,;23.49,-21.78,;24.82,-22.55,;23.47,-20.24,;24.8,-19.46,;26.14,-20.21,;26.15,-21.75,;27.47,-19.43,;28.81,-20.19,;27.46,-17.89,;22.14,-19.48,;20.39,-16.71,;21.93,-16.72,)| Show InChI InChI=1S/C25H20ClN3O6/c1-14(24(30)31)34-22-11-15(7-10-18(22)26)13-28-19-5-3-4-6-20(19)29(25(28)32)23-17-9-8-16(33-2)12-21(17)35-27-23/h3-12,14H,13H2,1-2H3,(H,30,31)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362967
(CHEMBL1947142)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cc(ccc2Cl)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:27.31,c:35,(5.18,-12.71,;3.86,-11.92,;2.52,-12.67,;2.49,-14.22,;1.14,-14.97,;-.18,-14.17,;-1.65,-14.61,;-2.53,-13.35,;-1.61,-12.12,;-.15,-12.63,;1.19,-11.88,;-2.43,-15.93,;-3.89,-16.4,;-5.22,-15.62,;-6.56,-16.38,;-6.58,-17.92,;-5.25,-18.71,;-3.9,-17.94,;-2.44,-18.43,;-2.43,-19.97,;-1.1,-20.73,;.22,-19.95,;1.56,-20.71,;1.57,-22.26,;.24,-23.03,;-1.1,-22.27,;-2.43,-23.04,;2.88,-19.93,;2.86,-21.47,;2.88,-18.39,;4.35,-17.92,;4.84,-16.46,;5.25,-19.18,;4.34,-20.42,;4.81,-21.88,;-1.53,-17.19,;.01,-17.2,;-7.92,-18.67,;-9.25,-17.89,;-7.94,-20.21,;-9.28,-19.42,)| Show InChI InChI=1S/C27H18ClF3N4O6/c1-26(23(36)32-24(37)40-26)14-3-7-18(28)13(9-14)12-34-20-10-15(27(29,30)31)4-8-19(20)35(25(34)38)22-17-6-5-16(39-2)11-21(17)41-33-22/h3-11H,12H2,1-2H3,(H,32,36,37)/t26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362960
(CHEMBL1946953)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cc(O[C@H](C)C(O)=O)ccc2Cl)c1=O)C(F)(F)F |r,wU:24.27,(27.26,-10.89,;25.93,-10.12,;24.59,-10.88,;24.59,-12.44,;23.24,-13.2,;21.91,-12.42,;20.45,-12.87,;19.55,-11.63,;20.46,-10.39,;21.92,-10.87,;23.26,-10.11,;19.69,-14.21,;18.22,-14.69,;16.89,-13.93,;15.56,-14.7,;15.56,-16.24,;16.89,-17.02,;18.23,-16.24,;19.7,-16.7,;19.73,-18.24,;21.07,-18.99,;22.38,-18.2,;23.73,-18.94,;25.04,-18.14,;26.39,-18.88,;26.42,-20.42,;27.71,-18.09,;29.06,-18.83,;27.68,-16.55,;23.76,-20.48,;22.44,-21.28,;21.09,-20.53,;19.77,-21.32,;20.6,-15.45,;22.14,-15.44,;14.22,-17.01,;12.89,-16.24,;14.22,-18.55,;12.88,-17.77,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-17-5-7-19(27)14(9-17)12-32-21-10-15(26(28,29)30)3-8-20(21)33(25(32)36)23-18-6-4-16(37-2)11-22(18)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362972
(CHEMBL1946571)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4c(C)cccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.41,-20.44,;3.38,-18.9,;2.03,-18.16,;.71,-18.95,;-.63,-18.21,;-1.94,-19.01,;-3.29,-18.26,;-3.31,-16.72,;-4.78,-16.25,;-6.12,-17.03,;-7.46,-16.26,;-7.45,-14.72,;-6.12,-13.94,;-4.79,-14.71,;-3.33,-14.22,;-2.56,-12.89,;-3.46,-11.64,;-2.55,-10.4,;-1.09,-10.89,;.25,-10.13,;.25,-8.59,;1.58,-10.9,;1.57,-12.45,;.23,-13.21,;-1.1,-12.43,;-2.41,-15.47,;-.87,-15.46,;-8.79,-17.03,;-10.12,-16.26,;-8.79,-18.57,;-10.13,-17.79,;-1.92,-20.54,;-.58,-21.29,;.74,-20.5,;2.09,-21.25,;4.7,-18.1,;6.05,-18.84,;4.67,-16.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-4-3-5-17-22(13)38-31-23(17)33-19-9-7-16(26(28,29)30)11-20(19)32(25(33)36)12-15-6-8-18(27)21(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362949
(CHEMBL1947147)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2cc(ccc2Cl)[C@@]2(C)OC(O)=NC2=O)c1=O |r,wD:27.31,c:35,(27.37,-42.86,;26.05,-42.07,;24.71,-42.82,;24.68,-44.37,;23.33,-45.11,;22.01,-44.32,;20.54,-44.75,;19.66,-43.5,;20.58,-42.27,;22.04,-42.77,;23.38,-42.03,;19.76,-46.08,;18.3,-46.55,;16.97,-45.77,;15.63,-46.52,;15.61,-48.07,;16.94,-48.85,;18.29,-48.09,;19.75,-48.58,;19.76,-50.12,;21.09,-50.88,;22.41,-50.1,;23.75,-50.86,;23.76,-52.4,;22.43,-53.18,;21.09,-52.42,;19.76,-53.19,;25.07,-50.08,;25.05,-51.61,;25.07,-48.54,;26.54,-48.07,;27.03,-46.61,;27.44,-49.32,;26.53,-50.56,;27,-52.03,;20.66,-47.33,;22.2,-47.34,)| Show InChI InChI=1S/C26H19ClN4O6/c1-26(23(32)28-24(33)36-26)15-7-10-18(27)14(11-15)13-30-19-5-3-4-6-20(19)31(25(30)34)22-17-9-8-16(35-2)12-21(17)37-29-22/h3-12H,13H2,1-2H3,(H,28,32,33)/t26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 9.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362973
(CHEMBL1946572)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4ccc(C)cc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(27.94,-20.73,;27.91,-19.19,;26.56,-18.44,;25.24,-19.24,;23.9,-18.5,;22.59,-19.3,;21.24,-18.55,;21.22,-17.01,;19.75,-16.54,;18.41,-17.32,;17.08,-16.55,;17.08,-15,;18.41,-14.23,;19.74,-15,;21.2,-14.51,;21.97,-13.17,;21.07,-11.93,;21.98,-10.69,;23.44,-11.18,;24.78,-10.41,;26.11,-11.19,;26.1,-12.74,;27.43,-13.52,;24.76,-13.5,;23.43,-12.72,;22.12,-15.75,;23.66,-15.74,;15.74,-17.32,;14.41,-16.55,;15.74,-18.86,;14.4,-18.08,;22.61,-20.83,;23.95,-21.58,;25.27,-20.79,;26.62,-21.53,;29.23,-18.39,;30.58,-19.13,;29.2,-16.85,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-8-21-17(9-13)23(31-38-21)33-19-7-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-6-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362948
(CHEMBL1947146)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2cc(O[C@H](C)C(O)=O)ccc2Cl)c1=O |r,wU:24.27,(2.98,-42.51,;1.66,-41.72,;.32,-42.47,;.29,-44.02,;-1.06,-44.76,;-2.38,-43.97,;-3.85,-44.4,;-4.73,-43.15,;-3.81,-41.92,;-2.35,-42.42,;-1.01,-41.68,;-4.63,-45.73,;-6.1,-46.2,;-7.42,-45.42,;-8.76,-46.17,;-8.78,-47.72,;-7.46,-48.5,;-6.11,-47.74,;-4.64,-48.23,;-4.64,-49.77,;-3.3,-50.53,;-1.98,-49.75,;-.65,-50.51,;.68,-49.73,;2.02,-50.49,;2.03,-52.03,;3.35,-49.7,;4.69,-50.46,;3.34,-48.16,;-.63,-52.05,;-1.97,-52.83,;-3.3,-52.07,;-4.63,-52.84,;-3.73,-46.98,;-2.19,-46.99,)| Show InChI InChI=1S/C25H20ClN3O6/c1-14(24(30)31)34-17-8-10-19(26)15(11-17)13-28-20-5-3-4-6-21(20)29(25(28)32)23-18-9-7-16(33-2)12-22(18)35-27-23/h3-12,14H,13H2,1-2H3,(H,30,31)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362974
(CHEMBL1946753)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(C)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.59,-34.44,;3.56,-32.9,;2.21,-32.16,;.89,-32.95,;-.45,-32.21,;-1.76,-33.01,;-3.11,-32.26,;-3.13,-30.72,;-4.6,-30.25,;-5.94,-31.03,;-7.28,-30.26,;-7.27,-28.72,;-5.95,-27.94,;-4.61,-28.71,;-3.15,-28.22,;-2.38,-26.89,;-3.28,-25.64,;-2.37,-24.4,;-.91,-24.89,;.42,-24.13,;1.76,-24.9,;3.09,-24.13,;1.75,-26.45,;.41,-27.21,;-.92,-26.43,;-2.23,-29.47,;-.69,-29.46,;-8.61,-31.03,;-9.94,-30.26,;-8.61,-32.57,;-9.96,-31.79,;-1.74,-34.54,;-.4,-35.29,;.92,-34.5,;2.27,-35.25,;4.88,-32.1,;6.23,-32.84,;4.84,-30.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-6-17-21(9-13)38-31-23(17)33-19-8-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-7-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362975
(CHEMBL1946754)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4ccc(Cl)cc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(27.13,-34.79,;27.1,-33.25,;25.75,-32.51,;24.43,-33.3,;23.09,-32.56,;21.78,-33.36,;20.44,-32.61,;20.41,-31.07,;18.94,-30.6,;17.6,-31.38,;16.27,-30.61,;16.27,-29.07,;17.6,-28.29,;18.93,-29.06,;20.4,-28.57,;21.16,-27.24,;20.26,-25.99,;21.17,-24.75,;22.63,-25.24,;23.97,-24.48,;25.3,-25.25,;25.29,-26.8,;26.62,-27.58,;23.95,-27.56,;22.62,-26.78,;21.31,-29.82,;22.85,-29.81,;14.93,-31.38,;13.6,-30.61,;14.93,-32.92,;13.59,-32.14,;21.8,-34.89,;23.14,-35.64,;24.47,-34.85,;25.81,-35.6,;28.42,-32.45,;29.77,-33.19,;28.39,-30.91,)| Show InChI InChI=1S/C25H16Cl2F3N3O5/c1-12(23(34)35)37-21-8-13(2-5-17(21)27)11-32-19-9-14(25(28,29)30)3-6-18(19)33(24(32)36)22-16-10-15(26)4-7-20(16)38-31-22/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 35.4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362968
(CHEMBL1947145)Show SMILES C[C@@]1(OC(O)=NC1=O)c1cccc(Cn2c3ccccc3n(-c3noc4cc(Cl)ccc34)c2=O)c1 |r,wD:1.0,c:4,(23.71,-37.27,;23.73,-35.74,;23.74,-34.2,;25.2,-33.73,;25.69,-32.27,;26.1,-34.98,;25.19,-36.22,;25.66,-37.69,;22.41,-36.51,;22.42,-38.06,;21.09,-38.84,;19.75,-38.08,;19.75,-36.54,;18.42,-35.77,;18.41,-34.23,;16.95,-33.75,;15.6,-34.51,;14.27,-33.72,;14.29,-32.18,;15.63,-31.43,;16.96,-32.21,;18.43,-31.74,;19.21,-30.41,;18.32,-29.16,;19.25,-27.93,;20.7,-28.43,;22.05,-27.68,;23.37,-28.47,;24.71,-27.72,;23.34,-30.03,;21.99,-30.77,;20.67,-29.98,;19.33,-32.99,;20.87,-33,;21.07,-35.76,)| Show InChI InChI=1S/C25H17ClN4O5/c1-25(22(31)27-23(32)34-25)15-6-4-5-14(11-15)13-29-18-7-2-3-8-19(18)30(24(29)33)21-17-10-9-16(26)12-20(17)35-28-21/h2-12H,13H2,1H3,(H,27,31,32)/t25-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 49.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362959
(CHEMBL1946952)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccc(Cl)c(O[C@@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wD:27.30,(4.13,-11.48,;2.8,-10.7,;1.46,-11.47,;1.45,-13.02,;.11,-13.78,;-1.22,-13,;-2.68,-13.45,;-3.58,-12.21,;-2.67,-10.97,;-1.21,-11.46,;.13,-10.69,;-3.44,-14.79,;-4.91,-15.28,;-6.24,-14.51,;-7.57,-15.28,;-7.57,-16.83,;-6.24,-17.6,;-4.9,-16.82,;-3.43,-17.29,;-3.4,-18.83,;-2.06,-19.58,;-2.04,-21.11,;-.7,-21.86,;.63,-21.07,;1.97,-21.81,;.6,-19.52,;1.91,-18.72,;3.26,-19.47,;3.29,-21.01,;4.58,-18.67,;5.93,-19.41,;4.55,-17.13,;-.75,-18.78,;-2.53,-16.03,;-.99,-16.02,;-8.91,-17.6,;-10.24,-16.83,;-8.91,-19.14,;-10.25,-18.36,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-15(26(28,29)30)4-8-19(20)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362952
(CHEMBL1946570)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(Cl)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(27.23,-4.76,;27.19,-3.22,;25.85,-2.48,;24.53,-3.27,;23.18,-2.53,;21.88,-3.33,;20.53,-2.58,;20.5,-1.04,;19.03,-.57,;17.69,-1.35,;16.36,-.58,;16.36,.96,;17.69,1.74,;19.03,.97,;20.49,1.46,;21.25,2.79,;20.35,4.04,;21.27,5.28,;22.73,4.79,;24.07,5.55,;25.4,4.77,;26.73,5.54,;25.39,3.22,;24.04,2.46,;22.71,3.24,;21.4,.21,;22.94,.22,;15.03,-1.35,;13.69,-.58,;15.02,-2.89,;13.68,-2.11,;21.89,-4.86,;23.24,-5.61,;24.56,-4.82,;25.91,-5.57,;28.51,-2.42,;29.86,-3.16,;28.48,-.88,)| Show InChI InChI=1S/C25H16Cl2F3N3O5/c1-12(23(34)35)37-21-8-13(2-6-17(21)27)11-32-19-9-14(25(28,29)30)3-7-18(19)33(24(32)36)22-16-5-4-15(26)10-20(16)38-31-22/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362954
(CHEMBL1947144)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O |r,wD:26.30,c:34,(3.67,-28.22,;2.34,-27.43,;1,-28.18,;.98,-29.73,;-.38,-30.48,;-1.7,-29.68,;-3.16,-30.12,;-4.05,-28.86,;-3.12,-27.63,;-1.67,-28.13,;-.32,-27.39,;-3.94,-31.44,;-5.41,-31.91,;-6.74,-31.13,;-8.08,-31.89,;-8.1,-33.43,;-6.77,-34.22,;-5.42,-33.45,;-3.96,-33.94,;-3.95,-35.48,;-2.61,-36.24,;-2.62,-37.78,;-1.28,-38.54,;.05,-37.77,;.04,-36.22,;-1.3,-35.46,;1.36,-35.44,;1.35,-36.98,;1.37,-33.9,;2.84,-33.43,;3.32,-31.97,;3.73,-34.68,;2.82,-35.92,;3.29,-37.39,;-3.04,-32.7,;-1.5,-32.71,)| Show InChI InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 83.1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362965
(CHEMBL1947140)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:26.30,c:34,(4.48,3.56,;3.15,4.35,;1.81,3.6,;1.78,2.05,;.43,1.3,;-.89,2.1,;-2.35,1.66,;-3.24,2.92,;-2.31,4.15,;-.86,3.65,;.49,4.39,;-3.13,.34,;-4.6,-.13,;-5.93,.65,;-7.27,-.11,;-7.29,-1.65,;-5.96,-2.44,;-4.61,-1.67,;-3.15,-2.16,;-3.14,-3.7,;-1.81,-4.46,;-1.81,-6,;-.47,-6.76,;.86,-5.99,;.85,-4.44,;-.49,-3.68,;2.17,-3.66,;2.15,-5.2,;2.18,-2.12,;3.64,-1.65,;4.13,-.19,;4.54,-2.9,;3.63,-4.14,;4.1,-5.61,;-2.23,-.92,;-.69,-.93,;-8.63,-2.4,;-9.95,-1.62,;-8.65,-3.94,;-9.98,-3.14,)| Show InChI InChI=1S/C27H19F3N4O6/c1-26(23(35)31-24(36)39-26)15-5-3-4-14(10-15)13-33-20-11-16(27(28,29)30)6-9-19(20)34(25(33)37)22-18-8-7-17(38-2)12-21(18)40-32-22/h3-12H,13H2,1-2H3,(H,31,35,36)/t26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 93 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362951
(CHEMBL1946568)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3ccc(cc3)C(C)(C)C)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C28H26ClF3N2O4/c1-16(25(35)36)38-24-13-17(5-11-21(24)29)15-33-23-14-19(28(30,31)32)8-12-22(23)34(26(33)37)20-9-6-18(7-10-20)27(2,3)4/h5-14,16H,15H2,1-4H3,(H,35,36)/t16-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 161 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362970
(CHEMBL1946567)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(C(=O)c3ccc(Cl)cc3)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C25H17Cl2F3N2O5/c1-13(23(34)35)37-21-10-14(2-8-18(21)27)12-31-20-11-16(25(28,29)30)5-9-19(20)32(24(31)36)22(33)15-3-6-17(26)7-4-15/h2-11,13H,12H2,1H3,(H,34,35)/t13-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 255 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362961
(CHEMBL1946954)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cccc(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wU:26.29,(4.4,-26.44,;3.07,-25.67,;1.73,-26.43,;1.73,-27.98,;.38,-28.75,;-.95,-27.97,;-2.41,-28.42,;-3.31,-27.18,;-2.4,-25.94,;-.93,-26.42,;.4,-25.66,;-3.17,-29.76,;-4.63,-30.24,;-5.97,-29.48,;-7.3,-30.25,;-7.3,-31.79,;-5.97,-32.56,;-4.63,-31.78,;-3.16,-32.25,;-3.13,-33.79,;-1.78,-34.54,;-1.77,-36.08,;-.42,-36.82,;.9,-36.03,;.87,-34.48,;2.19,-33.69,;3.53,-34.43,;3.57,-35.97,;4.85,-33.63,;6.2,-34.38,;4.82,-32.09,;-.48,-33.74,;-2.26,-31,;-.72,-30.99,;-8.63,-32.56,;-9.97,-31.79,;-8.64,-34.1,;-9.98,-33.32,)| Show InChI InChI=1S/C26H20F3N3O6/c1-14(24(33)34)37-18-5-3-4-15(10-18)13-31-21-11-16(26(27,28)29)6-9-20(21)32(25(31)35)23-19-8-7-17(36-2)12-22(19)38-30-23/h3-12,14H,13H2,1-2H3,(H,33,34)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 924 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362971
(CHEMBL1946569)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3nc4ccc(Cl)cc4s3)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C25H16Cl2F3N3O4S/c1-12(22(34)35)37-20-8-13(2-5-16(20)27)11-32-19-9-14(25(28,29)30)3-7-18(19)33(24(32)36)23-31-17-6-4-15(26)10-21(17)38-23/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.37E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50362954
(CHEMBL1947144)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O |r,wD:26.30,c:34,(3.67,-28.22,;2.34,-27.43,;1,-28.18,;.98,-29.73,;-.38,-30.48,;-1.7,-29.68,;-3.16,-30.12,;-4.05,-28.86,;-3.12,-27.63,;-1.67,-28.13,;-.32,-27.39,;-3.94,-31.44,;-5.41,-31.91,;-6.74,-31.13,;-8.08,-31.89,;-8.1,-33.43,;-6.77,-34.22,;-5.42,-33.45,;-3.96,-33.94,;-3.95,-35.48,;-2.61,-36.24,;-2.62,-37.78,;-1.28,-38.54,;.05,-37.77,;.04,-36.22,;-1.3,-35.46,;1.36,-35.44,;1.35,-36.98,;1.37,-33.9,;2.84,-33.43,;3.32,-31.97,;3.73,-34.68,;2.82,-35.92,;3.29,-37.39,;-3.04,-32.7,;-1.5,-32.71,)| Show InChI InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362964
(CHEMBL1947139)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccc(cc2)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:26.30,c:34,(26.45,-41.94,;25.11,-41.17,;23.78,-41.94,;23.78,-43.49,;22.44,-44.26,;21.1,-43.48,;19.65,-43.94,;18.74,-42.7,;19.65,-41.45,;21.11,-41.93,;22.45,-41.17,;18.88,-45.28,;17.42,-45.76,;16.09,-45,;14.76,-45.78,;14.76,-47.32,;16.1,-48.09,;17.43,-47.31,;18.91,-47.77,;18.93,-49.31,;20.28,-50.06,;20.3,-51.59,;21.65,-52.34,;22.97,-51.54,;22.93,-49.99,;21.59,-49.26,;24.32,-52.28,;24.31,-50.73,;25.78,-51.79,;26.7,-53.02,;28.24,-53,;25.81,-54.28,;24.34,-53.82,;23.11,-54.74,;19.8,-46.52,;21.34,-46.5,;13.43,-48.09,;12.09,-47.32,;13.43,-49.63,;12.08,-48.85,)| Show InChI InChI=1S/C27H19F3N4O6/c1-26(23(35)31-24(36)39-26)15-5-3-14(4-6-15)13-33-20-11-16(27(28,29)30)7-10-19(20)34(25(33)37)22-18-9-8-17(38-2)12-21(18)40-32-22/h3-12H,13H2,1-2H3,(H,31,35,36)/t26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.18E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362962
(CHEMBL1946955)Show SMILES CC[C@@H](Oc1cccc(Cn2c3cc(ccc3n(-c3noc4cc(OC)ccc34)c2=O)C(F)(F)F)c1)C(O)=O |r,wU:2.2,(27.46,-36.83,;26.11,-36.09,;26.07,-34.55,;24.73,-33.8,;23.41,-34.6,;23.44,-36.15,;22.12,-36.94,;20.77,-36.19,;20.76,-34.66,;19.41,-33.91,;19.38,-32.37,;17.91,-31.9,;16.57,-32.68,;15.24,-31.91,;15.24,-30.36,;16.57,-29.59,;17.91,-30.36,;19.37,-29.87,;20.13,-28.54,;19.23,-27.29,;20.14,-26.05,;21.61,-26.54,;22.94,-25.78,;24.27,-26.55,;25.61,-25.78,;26.94,-26.56,;24.27,-28.1,;22.92,-28.86,;21.59,-28.08,;20.28,-31.12,;21.82,-31.11,;13.91,-32.68,;12.57,-31.91,;13.9,-34.22,;12.56,-33.44,;22.06,-33.86,;27.39,-33.75,;28.74,-34.49,;27.36,-32.21,)| Show InChI InChI=1S/C27H22F3N3O6/c1-3-22(25(34)35)38-18-6-4-5-15(11-18)14-32-21-12-16(27(28,29)30)7-10-20(21)33(26(32)36)24-19-9-8-17(37-2)13-23(19)39-31-24/h4-13,22H,3,14H2,1-2H3,(H,34,35)/t22-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.66E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362969
(CHEMBL1946566)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(Cc3ccc(Cl)cc3)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C25H19Cl2F3N2O4/c1-14(23(33)34)36-22-10-16(4-8-19(22)27)13-32-21-11-17(25(28,29)30)5-9-20(21)31(24(32)35)12-15-2-6-18(26)7-3-15/h2-11,14H,12-13H2,1H3,(H,33,34)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362963
(CHEMBL1947138)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccccc2[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wU:26.30,c:34,(36.99,-4.89,;35.66,-4.12,;34.32,-4.89,;34.32,-6.44,;32.97,-7.2,;31.64,-6.42,;30.18,-6.87,;29.28,-5.63,;30.19,-4.39,;31.66,-4.87,;32.99,-4.11,;29.42,-8.21,;27.96,-8.69,;26.62,-7.93,;25.29,-8.7,;25.29,-10.25,;26.63,-11.02,;27.97,-10.24,;29.44,-10.71,;29.46,-12.25,;30.81,-12.99,;32.11,-12.2,;33.46,-12.94,;33.49,-14.49,;32.17,-15.28,;30.82,-14.53,;29.5,-15.32,;30.83,-16.09,;28.05,-14.8,;27.1,-16.01,;25.56,-15.96,;27.96,-17.29,;29.44,-16.86,;30.66,-17.81,;30.34,-9.45,;31.88,-9.44,;23.96,-11.01,;22.62,-10.24,;23.96,-12.55,;22.61,-11.77,)| Show InChI InChI=1S/C27H19F3N4O6/c1-26(23(35)31-24(36)39-26)18-6-4-3-5-14(18)13-33-20-11-15(27(28,29)30)7-10-19(20)34(25(33)37)22-17-9-8-16(38-2)12-21(17)40-32-22/h3-12H,13H2,1-2H3,(H,31,35,36)/t26-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.63E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50362966
(CHEMBL1947141)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(-c2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:25.29,c:33,(28.73,6.01,;27.4,6.8,;26.06,6.05,;26.04,4.5,;24.68,3.75,;23.36,4.55,;21.9,4.11,;21.01,5.37,;21.94,6.6,;23.39,6.1,;24.74,6.84,;21.12,2.79,;19.65,2.32,;18.32,3.1,;16.98,2.34,;16.96,.8,;18.29,.01,;19.64,.78,;21.1,.29,;21.11,-1.25,;19.78,-2.02,;19.78,-3.56,;21.12,-4.32,;22.46,-3.54,;22.44,-2,;23.79,-4.3,;23.78,-2.76,;25.26,-3.82,;26.17,-5.07,;27.71,-5.06,;25.26,-6.31,;23.8,-5.84,;22.55,-6.75,;22.02,1.53,;23.56,1.52,;15.62,.05,;14.3,.83,;15.6,-1.49,;14.27,-.69,)| Show InChI InChI=1S/C26H17F3N4O6/c1-25(22(34)30-23(35)38-25)13-4-3-5-15(10-13)32-19-11-14(26(27,28)29)6-9-18(19)33(24(32)36)21-17-8-7-16(37-2)12-20(17)39-31-21/h3-12H,1-2H3,(H,30,34,35)/t25-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARgamma by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50362954
(CHEMBL1947144)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O |r,wD:26.30,c:34,(3.67,-28.22,;2.34,-27.43,;1,-28.18,;.98,-29.73,;-.38,-30.48,;-1.7,-29.68,;-3.16,-30.12,;-4.05,-28.86,;-3.12,-27.63,;-1.67,-28.13,;-.32,-27.39,;-3.94,-31.44,;-5.41,-31.91,;-6.74,-31.13,;-8.08,-31.89,;-8.1,-33.43,;-6.77,-34.22,;-5.42,-33.45,;-3.96,-33.94,;-3.95,-35.48,;-2.61,-36.24,;-2.62,-37.78,;-1.28,-38.54,;.05,-37.77,;.04,-36.22,;-1.3,-35.46,;1.36,-35.44,;1.35,-36.98,;1.37,-33.9,;2.84,-33.43,;3.32,-31.97,;3.73,-34.68,;2.82,-35.92,;3.29,-37.39,;-3.04,-32.7,;-1.5,-32.71,)| Show InChI InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C8 |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50362954
(CHEMBL1947144)Show SMILES COc1ccc2c(noc2c1)-n1c2ccccc2n(Cc2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O |r,wD:26.30,c:34,(3.67,-28.22,;2.34,-27.43,;1,-28.18,;.98,-29.73,;-.38,-30.48,;-1.7,-29.68,;-3.16,-30.12,;-4.05,-28.86,;-3.12,-27.63,;-1.67,-28.13,;-.32,-27.39,;-3.94,-31.44,;-5.41,-31.91,;-6.74,-31.13,;-8.08,-31.89,;-8.1,-33.43,;-6.77,-34.22,;-5.42,-33.45,;-3.96,-33.94,;-3.95,-35.48,;-2.61,-36.24,;-2.62,-37.78,;-1.28,-38.54,;.05,-37.77,;.04,-36.22,;-1.3,-35.46,;1.36,-35.44,;1.35,-36.98,;1.37,-33.9,;2.84,-33.43,;3.32,-31.97,;3.73,-34.68,;2.82,-35.92,;3.29,-37.39,;-3.04,-32.7,;-1.5,-32.71,)| Show InChI InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362969
(CHEMBL1946566)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(Cc3ccc(Cl)cc3)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C25H19Cl2F3N2O4/c1-14(23(33)34)36-22-10-16(4-8-19(22)27)13-32-21-11-17(25(28,29)30)5-9-20(21)31(24(32)35)12-15-2-6-18(26)7-3-15/h2-11,14H,12-13H2,1H3,(H,33,34)/t14-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362970
(CHEMBL1946567)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(C(=O)c3ccc(Cl)cc3)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C25H17Cl2F3N2O5/c1-13(23(34)35)37-21-10-14(2-8-18(21)27)12-31-20-11-16(25(28,29)30)5-9-19(20)32(24(31)36)22(33)15-3-6-17(26)7-4-15/h2-11,13H,12H2,1H3,(H,34,35)/t13-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362951
(CHEMBL1946568)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3ccc(cc3)C(C)(C)C)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C28H26ClF3N2O4/c1-16(25(35)36)38-24-13-17(5-11-21(24)29)15-33-23-14-19(28(30,31)32)8-12-22(23)34(26(33)37)20-9-6-18(7-10-20)27(2,3)4/h5-14,16H,15H2,1-4H3,(H,35,36)/t16-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362971
(CHEMBL1946569)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3nc4ccc(Cl)cc4s3)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C25H16Cl2F3N3O4S/c1-12(22(34)35)37-20-8-13(2-5-16(20)27)11-32-19-9-14(25(28,29)30)3-7-18(19)33(24(32)36)23-31-17-6-4-15(26)10-21(17)38-23/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362952
(CHEMBL1946570)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(Cl)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(27.23,-4.76,;27.19,-3.22,;25.85,-2.48,;24.53,-3.27,;23.18,-2.53,;21.88,-3.33,;20.53,-2.58,;20.5,-1.04,;19.03,-.57,;17.69,-1.35,;16.36,-.58,;16.36,.96,;17.69,1.74,;19.03,.97,;20.49,1.46,;21.25,2.79,;20.35,4.04,;21.27,5.28,;22.73,4.79,;24.07,5.55,;25.4,4.77,;26.73,5.54,;25.39,3.22,;24.04,2.46,;22.71,3.24,;21.4,.21,;22.94,.22,;15.03,-1.35,;13.69,-.58,;15.02,-2.89,;13.68,-2.11,;21.89,-4.86,;23.24,-5.61,;24.56,-4.82,;25.91,-5.57,;28.51,-2.42,;29.86,-3.16,;28.48,-.88,)| Show InChI InChI=1S/C25H16Cl2F3N3O5/c1-12(23(34)35)37-21-8-13(2-6-17(21)27)11-32-19-9-14(25(28,29)30)3-7-18(19)33(24(32)36)22-16-5-4-15(26)10-20(16)38-31-22/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362972
(CHEMBL1946571)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4c(C)cccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.41,-20.44,;3.38,-18.9,;2.03,-18.16,;.71,-18.95,;-.63,-18.21,;-1.94,-19.01,;-3.29,-18.26,;-3.31,-16.72,;-4.78,-16.25,;-6.12,-17.03,;-7.46,-16.26,;-7.45,-14.72,;-6.12,-13.94,;-4.79,-14.71,;-3.33,-14.22,;-2.56,-12.89,;-3.46,-11.64,;-2.55,-10.4,;-1.09,-10.89,;.25,-10.13,;.25,-8.59,;1.58,-10.9,;1.57,-12.45,;.23,-13.21,;-1.1,-12.43,;-2.41,-15.47,;-.87,-15.46,;-8.79,-17.03,;-10.12,-16.26,;-8.79,-18.57,;-10.13,-17.79,;-1.92,-20.54,;-.58,-21.29,;.74,-20.5,;2.09,-21.25,;4.7,-18.1,;6.05,-18.84,;4.67,-16.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-4-3-5-17-22(13)38-31-23(17)33-19-9-7-16(26(28,29)30)11-20(19)32(25(33)36)12-15-6-8-18(27)21(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362973
(CHEMBL1946572)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4ccc(C)cc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(27.94,-20.73,;27.91,-19.19,;26.56,-18.44,;25.24,-19.24,;23.9,-18.5,;22.59,-19.3,;21.24,-18.55,;21.22,-17.01,;19.75,-16.54,;18.41,-17.32,;17.08,-16.55,;17.08,-15,;18.41,-14.23,;19.74,-15,;21.2,-14.51,;21.97,-13.17,;21.07,-11.93,;21.98,-10.69,;23.44,-11.18,;24.78,-10.41,;26.11,-11.19,;26.1,-12.74,;27.43,-13.52,;24.76,-13.5,;23.43,-12.72,;22.12,-15.75,;23.66,-15.74,;15.74,-17.32,;14.41,-16.55,;15.74,-18.86,;14.4,-18.08,;22.61,-20.83,;23.95,-21.58,;25.27,-20.79,;26.62,-21.53,;29.23,-18.39,;30.58,-19.13,;29.2,-16.85,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-8-21-17(9-13)23(31-38-21)33-19-7-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-6-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362974
(CHEMBL1946753)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4cc(C)ccc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(3.59,-34.44,;3.56,-32.9,;2.21,-32.16,;.89,-32.95,;-.45,-32.21,;-1.76,-33.01,;-3.11,-32.26,;-3.13,-30.72,;-4.6,-30.25,;-5.94,-31.03,;-7.28,-30.26,;-7.27,-28.72,;-5.95,-27.94,;-4.61,-28.71,;-3.15,-28.22,;-2.38,-26.89,;-3.28,-25.64,;-2.37,-24.4,;-.91,-24.89,;.42,-24.13,;1.76,-24.9,;3.09,-24.13,;1.75,-26.45,;.41,-27.21,;-.92,-26.43,;-2.23,-29.47,;-.69,-29.46,;-8.61,-31.03,;-9.94,-30.26,;-8.61,-32.57,;-9.96,-31.79,;-1.74,-34.54,;-.4,-35.29,;.92,-34.5,;2.27,-35.25,;4.88,-32.1,;6.23,-32.84,;4.84,-30.56,)| Show InChI InChI=1S/C26H19ClF3N3O5/c1-13-3-6-17-21(9-13)38-31-23(17)33-19-8-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-7-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362975
(CHEMBL1946754)Show SMILES C[C@@H](Oc1cc(Cn2c3cc(ccc3n(-c3noc4ccc(Cl)cc34)c2=O)C(F)(F)F)ccc1Cl)C(O)=O |r,wU:1.0,(27.13,-34.79,;27.1,-33.25,;25.75,-32.51,;24.43,-33.3,;23.09,-32.56,;21.78,-33.36,;20.44,-32.61,;20.41,-31.07,;18.94,-30.6,;17.6,-31.38,;16.27,-30.61,;16.27,-29.07,;17.6,-28.29,;18.93,-29.06,;20.4,-28.57,;21.16,-27.24,;20.26,-25.99,;21.17,-24.75,;22.63,-25.24,;23.97,-24.48,;25.3,-25.25,;25.29,-26.8,;26.62,-27.58,;23.95,-27.56,;22.62,-26.78,;21.31,-29.82,;22.85,-29.81,;14.93,-31.38,;13.6,-30.61,;14.93,-32.92,;13.59,-32.14,;21.8,-34.89,;23.14,-35.64,;24.47,-34.85,;25.81,-35.6,;28.42,-32.45,;29.77,-33.19,;28.39,-30.91,)| Show InChI InChI=1S/C25H16Cl2F3N3O5/c1-12(23(34)35)37-21-8-13(2-5-17(21)27)11-32-19-9-14(25(28,29)30)3-6-18(19)33(24(32)36)22-16-10-15(26)4-7-20(16)38-31-22/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362955
(CHEMBL1946755)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wU:27.30,(5.09,-40.95,;3.76,-40.17,;2.42,-40.94,;2.42,-42.49,;1.08,-43.25,;-.25,-42.47,;-1.71,-42.92,;-2.62,-41.68,;-1.7,-40.44,;-.24,-40.93,;1.09,-40.16,;-2.48,-44.26,;-3.94,-44.75,;-5.28,-43.98,;-6.61,-44.75,;-6.61,-46.3,;-5.27,-47.07,;-3.93,-46.29,;-2.46,-46.76,;-2.44,-48.3,;-1.09,-49.05,;-1.08,-50.58,;.27,-51.33,;1.59,-50.54,;2.94,-51.28,;1.56,-48.99,;2.88,-48.19,;4.23,-48.94,;4.26,-50.48,;5.54,-48.14,;6.89,-48.88,;5.51,-46.6,;.21,-48.25,;-1.56,-45.5,;-.02,-45.49,;-7.94,-47.07,;-9.28,-46.3,;-7.94,-48.61,;-9.29,-47.83,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-15(26(28,29)30)4-8-19(20)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362956
(CHEMBL1946756)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(OC(F)(F)F)cc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O |r,wU:32.35,(27.18,-40.65,;25.85,-39.88,;24.51,-40.64,;24.51,-42.19,;23.16,-42.96,;21.83,-42.18,;20.37,-42.63,;19.47,-41.39,;20.38,-40.15,;21.85,-40.63,;23.18,-39.87,;19.61,-43.97,;18.15,-44.45,;16.81,-43.69,;15.48,-44.46,;15.48,-46,;14.15,-46.77,;12.81,-46,;11.48,-46.77,;12.81,-44.46,;11.47,-45.23,;16.82,-46.77,;18.16,-45.99,;19.63,-46.46,;19.65,-48,;21,-48.75,;21.01,-50.29,;22.36,-51.03,;23.68,-50.24,;25.03,-50.99,;23.65,-48.69,;24.97,-47.9,;26.32,-48.64,;26.35,-50.18,;27.63,-47.84,;28.98,-48.59,;27.6,-46.3,;22.3,-47.95,;20.53,-45.21,;22.07,-45.2,)| Show InChI InChI=1S/C26H19ClF3N3O7/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-16(39-26(28,29)30)5-8-19(20)33(25(32)36)23-17-6-4-15(37-2)11-21(17)40-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362957
(CHEMBL1946757)Show SMILES COc1ccc2c(noc2c1)-n1c2cc(ccc2n(Cc2ccc(Cl)c(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wU:27.30,(3.39,4.69,;2.06,5.47,;.72,4.7,;.72,3.15,;-.63,2.39,;-1.96,3.17,;-3.42,2.72,;-4.32,3.96,;-3.41,5.2,;-1.95,4.71,;-.61,5.48,;-4.18,1.38,;-5.65,.89,;-6.98,1.66,;-8.31,.89,;-8.31,-.66,;-6.98,-1.43,;-5.64,-.65,;-4.17,-1.12,;-4.14,-2.66,;-2.8,-3.41,;-2.78,-4.94,;-1.43,-5.69,;-.11,-4.9,;1.24,-5.64,;-.14,-3.35,;1.17,-2.55,;2.52,-3.3,;2.55,-4.84,;3.84,-2.5,;5.19,-3.24,;3.81,-.96,;-1.49,-2.61,;-3.27,.14,;-1.73,.15,;-9.64,1.66,;-9.64,3.2,;-10.97,.89,;-10.8,2.43,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-19-8-4-15(26(28,29)30)10-20(19)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362959
(CHEMBL1946952)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccc(Cl)c(O[C@@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wD:27.30,(4.13,-11.48,;2.8,-10.7,;1.46,-11.47,;1.45,-13.02,;.11,-13.78,;-1.22,-13,;-2.68,-13.45,;-3.58,-12.21,;-2.67,-10.97,;-1.21,-11.46,;.13,-10.69,;-3.44,-14.79,;-4.91,-15.28,;-6.24,-14.51,;-7.57,-15.28,;-7.57,-16.83,;-6.24,-17.6,;-4.9,-16.82,;-3.43,-17.29,;-3.4,-18.83,;-2.06,-19.58,;-2.04,-21.11,;-.7,-21.86,;.63,-21.07,;1.97,-21.81,;.6,-19.52,;1.91,-18.72,;3.26,-19.47,;3.29,-21.01,;4.58,-18.67,;5.93,-19.41,;4.55,-17.13,;-.75,-18.78,;-2.53,-16.03,;-.99,-16.02,;-8.91,-17.6,;-10.24,-16.83,;-8.91,-19.14,;-10.25,-18.36,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-22-9-14(3-7-18(22)27)12-32-20-10-15(26(28,29)30)4-8-19(20)33(25(32)36)23-17-6-5-16(37-2)11-21(17)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m0/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362960
(CHEMBL1946953)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cc(O[C@H](C)C(O)=O)ccc2Cl)c1=O)C(F)(F)F |r,wU:24.27,(27.26,-10.89,;25.93,-10.12,;24.59,-10.88,;24.59,-12.44,;23.24,-13.2,;21.91,-12.42,;20.45,-12.87,;19.55,-11.63,;20.46,-10.39,;21.92,-10.87,;23.26,-10.11,;19.69,-14.21,;18.22,-14.69,;16.89,-13.93,;15.56,-14.7,;15.56,-16.24,;16.89,-17.02,;18.23,-16.24,;19.7,-16.7,;19.73,-18.24,;21.07,-18.99,;22.38,-18.2,;23.73,-18.94,;25.04,-18.14,;26.39,-18.88,;26.42,-20.42,;27.71,-18.09,;29.06,-18.83,;27.68,-16.55,;23.76,-20.48,;22.44,-21.28,;21.09,-20.53,;19.77,-21.32,;20.6,-15.45,;22.14,-15.44,;14.22,-17.01,;12.89,-16.24,;14.22,-18.55,;12.88,-17.77,)| Show InChI InChI=1S/C26H19ClF3N3O6/c1-13(24(34)35)38-17-5-7-19(27)14(9-17)12-32-21-10-15(26(28,29)30)3-8-20(21)33(25(32)36)23-18-6-4-16(37-2)11-22(18)39-31-23/h3-11,13H,12H2,1-2H3,(H,34,35)/t13-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362961
(CHEMBL1946954)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cccc(O[C@H](C)C(O)=O)c2)c1=O)C(F)(F)F |r,wU:26.29,(4.4,-26.44,;3.07,-25.67,;1.73,-26.43,;1.73,-27.98,;.38,-28.75,;-.95,-27.97,;-2.41,-28.42,;-3.31,-27.18,;-2.4,-25.94,;-.93,-26.42,;.4,-25.66,;-3.17,-29.76,;-4.63,-30.24,;-5.97,-29.48,;-7.3,-30.25,;-7.3,-31.79,;-5.97,-32.56,;-4.63,-31.78,;-3.16,-32.25,;-3.13,-33.79,;-1.78,-34.54,;-1.77,-36.08,;-.42,-36.82,;.9,-36.03,;.87,-34.48,;2.19,-33.69,;3.53,-34.43,;3.57,-35.97,;4.85,-33.63,;6.2,-34.38,;4.82,-32.09,;-.48,-33.74,;-2.26,-31,;-.72,-30.99,;-8.63,-32.56,;-9.97,-31.79,;-8.64,-34.1,;-9.98,-33.32,)| Show InChI InChI=1S/C26H20F3N3O6/c1-14(24(33)34)37-18-5-3-4-15(10-18)13-31-21-11-16(26(27,28)29)6-9-20(21)32(25(31)35)23-19-8-7-17(36-2)12-22(19)38-30-23/h3-12,14H,13H2,1-2H3,(H,33,34)/t14-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362962
(CHEMBL1946955)Show SMILES CC[C@@H](Oc1cccc(Cn2c3cc(ccc3n(-c3noc4cc(OC)ccc34)c2=O)C(F)(F)F)c1)C(O)=O |r,wU:2.2,(27.46,-36.83,;26.11,-36.09,;26.07,-34.55,;24.73,-33.8,;23.41,-34.6,;23.44,-36.15,;22.12,-36.94,;20.77,-36.19,;20.76,-34.66,;19.41,-33.91,;19.38,-32.37,;17.91,-31.9,;16.57,-32.68,;15.24,-31.91,;15.24,-30.36,;16.57,-29.59,;17.91,-30.36,;19.37,-29.87,;20.13,-28.54,;19.23,-27.29,;20.14,-26.05,;21.61,-26.54,;22.94,-25.78,;24.27,-26.55,;25.61,-25.78,;26.94,-26.56,;24.27,-28.1,;22.92,-28.86,;21.59,-28.08,;20.28,-31.12,;21.82,-31.11,;13.91,-32.68,;12.57,-31.91,;13.9,-34.22,;12.56,-33.44,;22.06,-33.86,;27.39,-33.75,;28.74,-34.49,;27.36,-32.21,)| Show InChI InChI=1S/C27H22F3N3O6/c1-3-22(25(34)35)38-18-6-4-5-15(11-18)14-32-21-12-16(27(28,29)30)7-10-20(21)33(26(32)36)24-19-9-8-17(37-2)13-23(19)39-31-24/h4-13,22H,3,14H2,1-2H3,(H,34,35)/t22-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362963
(CHEMBL1947138)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccccc2[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wU:26.30,c:34,(36.99,-4.89,;35.66,-4.12,;34.32,-4.89,;34.32,-6.44,;32.97,-7.2,;31.64,-6.42,;30.18,-6.87,;29.28,-5.63,;30.19,-4.39,;31.66,-4.87,;32.99,-4.11,;29.42,-8.21,;27.96,-8.69,;26.62,-7.93,;25.29,-8.7,;25.29,-10.25,;26.63,-11.02,;27.97,-10.24,;29.44,-10.71,;29.46,-12.25,;30.81,-12.99,;32.11,-12.2,;33.46,-12.94,;33.49,-14.49,;32.17,-15.28,;30.82,-14.53,;29.5,-15.32,;30.83,-16.09,;28.05,-14.8,;27.1,-16.01,;25.56,-15.96,;27.96,-17.29,;29.44,-16.86,;30.66,-17.81,;30.34,-9.45,;31.88,-9.44,;23.96,-11.01,;22.62,-10.24,;23.96,-12.55,;22.61,-11.77,)| Show InChI InChI=1S/C27H19F3N4O6/c1-26(23(35)31-24(36)39-26)18-6-4-3-5-14(18)13-33-20-11-15(27(28,29)30)7-10-19(20)34(25(33)37)22-17-9-8-16(38-2)12-21(17)40-32-22/h3-12H,13H2,1-2H3,(H,31,35,36)/t26-/m1/s1 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362964
(CHEMBL1947139)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2ccc(cc2)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:26.30,c:34,(26.45,-41.94,;25.11,-41.17,;23.78,-41.94,;23.78,-43.49,;22.44,-44.26,;21.1,-43.48,;19.65,-43.94,;18.74,-42.7,;19.65,-41.45,;21.11,-41.93,;22.45,-41.17,;18.88,-45.28,;17.42,-45.76,;16.09,-45,;14.76,-45.78,;14.76,-47.32,;16.1,-48.09,;17.43,-47.31,;18.91,-47.77,;18.93,-49.31,;20.28,-50.06,;20.3,-51.59,;21.65,-52.34,;22.97,-51.54,;22.93,-49.99,;21.59,-49.26,;24.32,-52.28,;24.31,-50.73,;25.78,-51.79,;26.7,-53.02,;28.24,-53,;25.81,-54.28,;24.34,-53.82,;23.11,-54.74,;19.8,-46.52,;21.34,-46.5,;13.43,-48.09,;12.09,-47.32,;13.43,-49.63,;12.08,-48.85,)| Show InChI InChI=1S/C27H19F3N4O6/c1-26(23(35)31-24(36)39-26)15-5-3-14(4-6-15)13-33-20-11-16(27(28,29)30)7-10-19(20)34(25(33)37)22-18-9-8-17(38-2)12-21(18)40-32-22/h3-12H,13H2,1-2H3,(H,31,35,36)/t26-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362965
(CHEMBL1947140)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(Cc2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:26.30,c:34,(4.48,3.56,;3.15,4.35,;1.81,3.6,;1.78,2.05,;.43,1.3,;-.89,2.1,;-2.35,1.66,;-3.24,2.92,;-2.31,4.15,;-.86,3.65,;.49,4.39,;-3.13,.34,;-4.6,-.13,;-5.93,.65,;-7.27,-.11,;-7.29,-1.65,;-5.96,-2.44,;-4.61,-1.67,;-3.15,-2.16,;-3.14,-3.7,;-1.81,-4.46,;-1.81,-6,;-.47,-6.76,;.86,-5.99,;.85,-4.44,;-.49,-3.68,;2.17,-3.66,;2.15,-5.2,;2.18,-2.12,;3.64,-1.65,;4.13,-.19,;4.54,-2.9,;3.63,-4.14,;4.1,-5.61,;-2.23,-.92,;-.69,-.93,;-8.63,-2.4,;-9.95,-1.62,;-8.65,-3.94,;-9.98,-3.14,)| Show InChI InChI=1S/C27H19F3N4O6/c1-26(23(35)31-24(36)39-26)15-5-3-4-14(10-15)13-33-20-11-16(27(28,29)30)6-9-19(20)34(25(33)37)22-18-8-7-17(38-2)12-21(18)40-32-22/h3-12H,13H2,1-2H3,(H,31,35,36)/t26-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor alpha
(Homo sapiens (Human)) | BDBM50362966
(CHEMBL1947141)Show SMILES COc1ccc2c(noc2c1)-n1c2ccc(cc2n(-c2cccc(c2)[C@@]2(C)OC(O)=NC2=O)c1=O)C(F)(F)F |r,wD:25.29,c:33,(28.73,6.01,;27.4,6.8,;26.06,6.05,;26.04,4.5,;24.68,3.75,;23.36,4.55,;21.9,4.11,;21.01,5.37,;21.94,6.6,;23.39,6.1,;24.74,6.84,;21.12,2.79,;19.65,2.32,;18.32,3.1,;16.98,2.34,;16.96,.8,;18.29,.01,;19.64,.78,;21.1,.29,;21.11,-1.25,;19.78,-2.02,;19.78,-3.56,;21.12,-4.32,;22.46,-3.54,;22.44,-2,;23.79,-4.3,;23.78,-2.76,;25.26,-3.82,;26.17,-5.07,;27.71,-5.06,;25.26,-6.31,;23.8,-5.84,;22.55,-6.75,;22.02,1.53,;23.56,1.52,;15.62,.05,;14.3,.83,;15.6,-1.49,;14.27,-.69,)| Show InChI InChI=1S/C26H17F3N4O6/c1-25(22(34)30-23(35)38-25)13-4-3-5-15(10-13)32-19-11-14(26(27,28)29)6-9-18(19)33(24(32)36)21-17-8-7-16(37-2)12-20(17)39-31-21/h3-12H,1-2H3,(H,30,34,35)/t25-/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay |
J Med Chem 54: 8541-54 (2011)
Article DOI: 10.1021/jm201061j
BindingDB Entry DOI: 10.7270/Q2542P11 |
More data for this
Ligand-Target Pair | |
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