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BDBM224161

E3L010591
Internal ID: BDB010591
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010591/BDB010591.sdf
Basic Properties
Compound ID
E3L010591
Internal ID
BDB010591
Molecular formula
C28H32ClN7O3
Molecular weight
550.063000
Exact mass
549.225516
XLogP
5.0756
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 8.70300000 nM
1 activity record(s) imported
InChIKey
YGCDQDPWSRMWED-IYARVYRRSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOCC34CCC4)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
Aliases
BDBM224161 (preferred) BDBM224161 (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:BDBM224161 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224161 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(N3CCOCC34CCC4)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010591/BDB010591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010591/BDB010591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010591/BDB010591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010591/BDB010591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010591/BDB010591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224161 IC50 8.703 nM Very high DOI: 10.7270/Q2RF5X1F 1