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BDBM224100

E3L010535
Internal ID: BDB010535
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010535/BDB010535.sdf
Basic Properties
Compound ID
E3L010535
Internal ID
BDB010535
Molecular formula
C31H31Cl2N7O3
Molecular weight
620.541000
Exact mass
619.186543
XLogP
6.5476
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 0.99530000 nM
1 activity record(s) imported
InChIKey
HXWHSOWBRQOGLC-JXQFQVJHSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cc(Cl)c4)c32)CC1
Aliases
BDBM224100 (preferred) BDBM224100 (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:BDBM224100 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224100 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010535/BDB010535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010535/BDB010535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010535/BDB010535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010535/BDB010535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010535/BDB010535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224100 IC50 0.9953 nM Very high DOI: 10.7270/Q2RF5X1F 1