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BDBM224131

E3L010566
Internal ID: BDB010566
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010566/BDB010566.sdf
Basic Properties
Compound ID
E3L010566
Internal ID
BDB010566
Molecular formula
C30H32ClN7O2
Molecular weight
558.086000
Exact mass
557.230601
XLogP
6.8795
TPSA
114.5200
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.67100000 nM
1 activity record(s) imported
InChIKey
BYUAPDUPHFPVOI-YDHSSHFGSA-N
SMILES
CC[C@H](Nc1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)c1ccccc1
Aliases
BDBM224131 (preferred) BDBM224131 (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:BDBM224131 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224131 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](Nc1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010566/BDB010566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010566/BDB010566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010566/BDB010566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010566/BDB010566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010566/BDB010566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224131 IC50 2.671 nM Very high DOI: 10.7270/Q2RF5X1F 1