< Back to small molecule database

US20230271937, Example B4-1-1-2

E3L030577
Internal ID: BDB030577
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030577/BDB030577.sdf
Basic Properties
Compound ID
E3L030577
Internal ID
BDB030577
Molecular formula
C24H30F4N6O2
Molecular weight
510.536000
Exact mass
510.236637
XLogP
2.7736
TPSA
107.6100
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 5.10000000 nM
2 activity record(s) imported
InChIKey
DPTMYRKEOWBSLJ-LIXIDFRTSA-N
SMILES
CC1(O)CN(CC(N)=O)CC[C@@H]1CNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F
Aliases
BDBM614933 (preferred) US20230271937, Example B4-1-1-2 (source_name) BDBM614933 (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:BDBM614933 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614933 Open - 10.7270/Q2TT4W2H
PubChem CID168678325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(O)CN(CC(N)=O)CC[C@@H]1CNc1ncnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030577/BDB030577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030577/BDB030577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030577/BDB030577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030577/BDB030577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030577/BDB030577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614933 EC50 170 nM Moderate DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614933 EC50 5.1 nM Very high DOI: 10.7270/Q2TT4W2H 1