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BDBM226399

E3L010881
Internal ID: BDB010881
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010881/BDB010881.sdf
Basic Properties
Compound ID
E3L010881
Internal ID
BDB010881
Molecular formula
C28H31ClN6O3
Molecular weight
535.048000
Exact mass
534.214617
XLogP
6.0793
TPSA
119.5600
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
MCACEKOWNDTLAR-QAQDUYKDSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(C(=O)C3CCCCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
Aliases
BDBM226399 (preferred) BDBM226399 (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:BDBM226399 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226399 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(C(=O)C3CCCCC3)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/BDB010881/BDB010881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010881/BDB010881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010881/BDB010881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010881/BDB010881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010881/BDB010881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM226399 IC50 14 nM High DOI: 10.7270/Q2RF5X1F 1