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US20230271937, Example A7-54

E3L030541
Internal ID: BDB030541
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB030541/BDB030541.sdf
Basic Properties
Compound ID
E3L030541
Internal ID
BDB030541
Molecular formula
C25H29F7N6O3
Molecular weight
594.532000
Exact mass
594.218936
XLogP
2.6769
TPSA
127.8400
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
JYWIABYTODZNJT-MAUKXSAKSA-N
SMILES
NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
Aliases
BDBM614895 (preferred) US20230271937, Example A7-54 (source_name) BDBM614895 (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:BDBM614895 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614895 Open - 10.7270/Q2TT4W2H
PubChem CID156511672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030541/BDB030541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030541/BDB030541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030541/BDB030541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030541/BDB030541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030541/BDB030541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614895 EC50 0.6 nM Very high DOI: 10.7270/Q2TT4W2H 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM614895 EC50 3.8 nM Very high DOI: 10.7270/Q2TT4W2H 1