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BDBM147401

E3L006511
Internal ID: BDB006511
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006511/BDB006511.sdf
Basic Properties
Compound ID
E3L006511
Internal ID
BDB006511
Molecular formula
C38H39N3O3
Molecular weight
585.748000
Exact mass
585.299142
XLogP
7.8929
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
ICEONNVZXSKSOT-JCVFDAPQSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)[C@H]3CCCN3C(=O)OCc3ccccc3)cc12
Aliases
BDBM147401 (preferred) benzyl (2R)-2-[(1S)-1-[[2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carbonyl]amino]ethyl]pyrrolidine-1-carboxylate (source_name) BDBM147401 (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:BDBM147401 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147401 Open - 10.7270/Q2X63KNR
PubChem CID71099329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)[C@H]3CCCN3C(=O)OCc3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006511/BDB006511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006511/BDB006511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006511/BDB006511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006511/BDB006511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006511/BDB006511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147401 IC50 20 nM High DOI: 10.7270/Q2X63KNR 1