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BDBM222841

E3L010297
Internal ID: BDB010297
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010297/BDB010297.sdf
Basic Properties
Compound ID
E3L010297
Internal ID
BDB010297
Molecular formula
C32H44N6O2
Molecular weight
544.744000
Exact mass
544.352575
XLogP
6.9289
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1.81800000 nM
1 activity record(s) imported
InChIKey
RGEKKEWXGMWQNT-XEEGGGNASA-N
SMILES
CC1CCCN(c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1c1ccccc1
Aliases
BDBM222841 (preferred) BDBM222841 (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:BDBM222841 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222841 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN(c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)C1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010297/BDB010297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010297/BDB010297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010297/BDB010297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010297/BDB010297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010297/BDB010297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222841 IC50 1.818 nM Very high DOI: 10.7270/Q2RF5X1F 1