< Back to small molecule database

Bms-986318

E3L060960
Internal ID: BDB060960
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060960/BDB060960.sdf
Basic Properties
Compound ID
E3L060960
Internal ID
BDB060960
Molecular formula
C30H23Cl2F3N4O3
Molecular weight
615.439000
Exact mass
614.109931
XLogP
8.2599
TPSA
92.3500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 7
Activity summary
EC50 > 40000.00000000 nM
2 activity record(s) imported
InChIKey
WPGAVSDZYIRUGE-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
Aliases
BDBM50572221 (preferred) Bms-986318 (source_name) BDBM50572221 (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:BDBM50572221 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50572221 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572221 Open - 10.1021/acsmedchemlett.1c00198 PMID: 34531950
PubChem CID138592025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060960/BDB060960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060960/BDB060960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060960/BDB060960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060960/BDB060960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060960/BDB060960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50572221 EC50 >40000 nM Low DOI: 10.1021/acsmedchemlett.1c00198
PMID: 34531950 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572221 EC50 >40000 nM Low DOI: 10.1021/acsmedchemlett.1c00198
PMID: 34531950 		1