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MLi-2

E3L012077
Internal ID: BDB012077
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB012077/BDB012077.sdf
Basic Properties
Compound ID
E3L012077
Internal ID
BDB012077
Molecular formula
C21H25N5O2
Molecular weight
379.464000
Exact mass
379.200825
XLogP
3.5648
TPSA
76.1600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
ATUUNJCZCOMUKD-OKILXGFUSA-N
SMILES
C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
Aliases
BDBM257207 (preferred) MLi-2 (source_name) BDBM257207 (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:BDBM257207 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM257207 Open - 10.7270/Q2FR02BJ PMID: 26407721
PubChem CID78319901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012077/BDB012077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012077/BDB012077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012077/BDB012077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012077/BDB012077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012077/BDB012077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM257207 IC50 6500 nM Low DOI: 10.7270/Q2FR02BJ
PMID: 26407721 		1