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BDBM223711

E3L010414
Internal ID: BDB010414
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010414/BDB010414.sdf
Basic Properties
Compound ID
E3L010414
Internal ID
BDB010414
Molecular formula
C26H35F3N8O2
Molecular weight
548.614000
Exact mass
548.283507
XLogP
5.1275
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 0.88130000 nM
1 activity record(s) imported
InChIKey
PYULJNHMRBVXKP-KONPQCLYSA-N
SMILES
C[C@@H](Nc1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCC[C@H]3C(F)(F)F)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM223711 (preferred) BDBM223711 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM223711 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223711 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2n[nH]c(=O)o2)nc2nc(N3CCC[C@H]3C(F)(F)F)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010414/BDB010414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010414/BDB010414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010414/BDB010414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010414/BDB010414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010414/BDB010414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223711 IC50 0.8813 nM Very high DOI: 10.7270/Q2RF5X1F 1