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Amg-131

E3L055789
Internal ID: BDB055789
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055789/BDB055789.sdf
Basic Properties
Compound ID
E3L055789
Internal ID
BDB055789
Molecular formula
C21H12Cl4N2O3S
Molecular weight
514.217000
Exact mass
511.932274
XLogP
7.4415
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 4.00000000 nM
10 activity record(s) imported
InChIKey
NMRWDFUZLLQSBN-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
Aliases
BDBM50428854 (preferred) Amg-131 (source_name) BDBM50428854 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428854 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428854 Open - 10.1021/acs.jmedchem.6b01727; 10.1016/j.bmc.2016.08.067; 10.1016/j.bmc.2012.11.058; 10.7270/Q2Z03DDS; 10.1021/acs.jmedchem.8b01200 PMID: 28485590; 27622746; 23294830; 32339855; 30351933
PubChem CID10229498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055789/BDB055789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055789/BDB055789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055789/BDB055789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055789/BDB055789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055789/BDB055789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 IC50 18 nM High DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 IC50 17 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 EC50 150 nM Moderate DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 EC50 170 nM Moderate DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 EC50 4 nM Very high DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 EC50 >500 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 EC50 100 nM High DOI: 10.7270/Q2Z03DDS
PMID: 32339855 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 EC50 59 nM High DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 Ki 10 nM Very high DOI: 10.1016/j.bmc.2016.08.067
PMID: 27622746 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428854 Ki 10 nM Very high DOI: 10.1021/acs.jmedchem.6b01727
PMID: 28485590 		1