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BDBM50173365 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID::5-Chloro-1-(4-chloro-benzyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid::CHEMBL370152

SMILES: OC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1

InChI Key: InChIKey=VUPOTURDKDMIGQ-UHFFFAOYSA-N

Data: 2 IC50  1 Kd  2 EC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50173365   
Target
(Institution)
LigandTarget
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))
BDBM50173365
PNG
(5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDO...)
Show SMILES OC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
PDB
MMDB

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KEGG

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PDB
Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173365
PNG
(5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDO...)
Show SMILES OC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
PDB
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KEGG

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Article
PubMed
n/an/an/an/a 55n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective agonist concentration for human PPAR gamma Gal4 construct in transactivation assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173365
PNG
(5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDO...)
Show SMILES OC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
PDB
MMDB

NCI pathway
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KEGG

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PubMed
n/an/an/an/a 57n/an/an/an/a



?Cheminformatics and Nutrition Group, Department of Biochemistry and Biotechnology, Universitat Rovira i Virgili (URV), Campus de Sescelades, 43007 Tarragona, Spain.

Curated by ChEMBL


Assay Description
Activity at human PPARgamma transfected in HEK293 cells assessed as transactivation activity by luciferase reporter gene assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50173365
PNG
(5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDO...)
Show SMILES OC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
PDB
MMDB

NCI pathway
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KEGG

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PubMed
n/an/an/a 29n/an/an/an/an/a



Helmholtz Centre for Infection Research

Curated by ChEMBL


Assay Description
Binding affinity to human PPARgamma (unknown origin) by competitive TR-FRET assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50173365
PNG
(5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDO...)
Show SMILES OC(=O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a>1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay


Citation and Details
More data for this
Ligand-Target Pair