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BDBM224669

E3L010774
Internal ID: BDB010774
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010774/BDB010774.sdf
Basic Properties
Compound ID
E3L010774
Internal ID
BDB010774
Molecular formula
C31H32ClN7O3
Molecular weight
586.096000
Exact mass
585.225516
XLogP
6.1899
TPSA
124.6100
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 6.11500000 nM
1 activity record(s) imported
InChIKey
RDLTYEWUABKHPL-WGSAOQKQSA-N
SMILES
COc1ncc(Cl)cc1-c1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccc4)CCC3)n(C[C@H]3CC[C@H](C)CC3)c12
Aliases
BDBM224669 (preferred) BDBM224669 (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:BDBM224669 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224669 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(Cl)cc1-c1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccc4)CCC3)n(C[C@H]3CC[C@H](C)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010774/BDB010774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010774/BDB010774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010774/BDB010774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010774/BDB010774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010774/BDB010774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224669 IC50 6.115 nM Very high DOI: 10.7270/Q2RF5X1F 1