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RORgammat antagonist Bit-L15

E3L065284
Internal ID: BDB065284
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065284/BDB065284.sdf
Basic Properties
Compound ID
E3L065284
Internal ID
BDB065284
Molecular formula
C79H114ClF3N4O21
Molecular weight
1548.235000
Exact mass
1546.761619
XLogP
10.2134
TPSA
289.0700
HBA / HBD
21 / 4
Rotatable bonds
56
Heavy atoms / rings
108 / 8
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MJSDDOUMGAHLJG-XGRFJCJYSA-N
SMILES
C[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Aliases
BDBM50650275 (preferred) RORgammat antagonist Bit-L15 (source_name) BDBM50650275 (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:BDBM50650275 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650275 Open - 10.7270/Q2862N4K PMID: 37336069
PubChem CID176515282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference C[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065284/BDB065284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065284/BDB065284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065284/BDB065284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065284/BDB065284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065284/BDB065284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50650275 IC50 >100000 nM Low DOI: 10.7270/Q2862N4K
PMID: 37336069 		1