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Krp-101

E3L046404
Internal ID: BDB046404
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046404/BDB046404.sdf
Basic Properties
Compound ID
E3L046404
Internal ID
BDB046404
Molecular formula
C26H26FNO5
Molecular weight
451.494000
Exact mass
451.179501
XLogP
5.2099
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 0.61500000 nM
5 activity record(s) imported
InChIKey
VRHOBXXCNBZJRX-IBGZPJMESA-N
SMILES
CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
Aliases
BDBM50132472 (preferred) Krp-101 (source_name) BDBM50132472 (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:BDBM50132472 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132472 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132472 Open - 10.1016/j.bmcl.2011.11.002; 10.1016/s0960-894x(03)00715-7 PMID: 22133631; 12951082
PubChem CID9825046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046404/BDB046404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046404/BDB046404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046404/BDB046404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046404/BDB046404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046404/BDB046404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132472 EC50 14 nM High DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132472 EC50 13 nM High DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132472 EC50 0.615 nM Very high DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132472 EC50 667 nM Moderate DOI: 10.1016/s0960-894x(03)00715-7
PMID: 12951082 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132472 EC50 2500 nM Low DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1