BindingDB logo
myBDB logout

BDBM50126021 CHEMBL23881::{4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propylsulfanyl]-3-chloro-phenyl}-acetic acid

SMILES: CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O

InChI Key: InChIKey=ZOLCKIDHVSAZBR-UHFFFAOYSA-N

Data: 7 IC50  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50126021   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR gamma in SPA

Bioorg Med Chem Lett 13: 1277-80 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/an/a 80n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR delta

Bioorg Med Chem Lett 13: 1277-80 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 7.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR alpha in SPA

Bioorg Med Chem Lett 13: 1277-80 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/an/a 1.60E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR gamma

Bioorg Med Chem Lett 13: 1277-80 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.40E+3n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha

Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/an/a 230n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Transcriptional activation by human PPAR delta

Bioorg Med Chem Lett 13: 1277-80 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
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/an/a 580n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Displacement of radio-labeled full agonist from PPARgamma receptor

Eur J Med Chem 46: 2513-29 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.040
BindingDB Entry DOI: 10.7270/Q2K35V05
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARdelta

Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
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/an/a 579n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma

Bioorg Med Chem 20: 3523-32 (2012)


Article DOI: 10.1016/j.bmc.2012.04.005
BindingDB Entry DOI: 10.7270/Q2MP54B4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50126021
PNG
(CHEMBL23881 | {4-[3-(4-Acetyl-3-hydroxy-2-propyl-p...)
Show SMILES CCCc1c(O)c(ccc1OCCCSc1ccc(CC(O)=O)cc1Cl)C(C)=O
Show InChI InChI=1S/C22H25ClO5S/c1-3-5-17-19(8-7-16(14(2)24)22(17)27)28-10-4-11-29-20-9-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human PPAR alpha in SPA

Bioorg Med Chem Lett 13: 1277-80 (2003)


BindingDB Entry DOI: 10.7270/Q2PC31R1
More data for this
Ligand-Target Pair