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BDBM147351

E3L006461
Internal ID: BDB006461
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006461/BDB006461.sdf
Basic Properties
Compound ID
E3L006461
Internal ID
BDB006461
Molecular formula
C36H34N6O
Molecular weight
566.709000
Exact mass
566.279410
XLogP
7.5219
TPSA
88.4900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
NOIKDSYWJSLLAU-QHCPKHFHSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
Aliases
BDBM147351 (preferred) N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indole-5-carboxamide (source_name) BDBM147351 (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:BDBM147351 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147351 Open - 10.7270/Q2X63KNR
PubChem CID53362013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006461/BDB006461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006461/BDB006461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006461/BDB006461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006461/BDB006461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006461/BDB006461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147351 IC50 10 nM Very high DOI: 10.7270/Q2X63KNR 1