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BDBM147458

E3L006567
Internal ID: BDB006567
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006567/BDB006567.sdf
Basic Properties
Compound ID
E3L006567
Internal ID
BDB006567
Molecular formula
C36H37N3O3
Molecular weight
559.710000
Exact mass
559.283492
XLogP
7.7068
TPSA
83.3600
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
CVCGPWWVROZGTB-DEOSSOPVSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)NO)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM147458 (preferred) (S)-1-((2'-(Hydroxycarbamoyl)-[1,1'-biphenyl]-4-yl)methyl)-N-(1-(3-isopropylphenyl)ethyl)-2,3-dimethyl-1H-indole-5-carboxamide (source_name) BDBM147458 (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:BDBM147458 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147458 Open - 10.7270/Q2X63KNR
PubChem CID71478388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)NO)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006567/BDB006567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006567/BDB006567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006567/BDB006567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006567/BDB006567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006567/BDB006567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147458 IC50 77 nM High DOI: 10.7270/Q2X63KNR 1