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BDBM628681

E3L031472
Internal ID: BDB031472
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031472/BDB031472.sdf
Basic Properties
Compound ID
E3L031472
Internal ID
BDB031472
Molecular formula
C30H31Cl2N3O4
Molecular weight
568.501000
Exact mass
567.169162
XLogP
5.3579
TPSA
82.9700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.70000000 nM
2 activity record(s) imported
InChIKey
BPTDTCZXHGEFDP-BDCODIICSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628681 (preferred) (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628681 (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:BDBM628681 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628681 Open - 10.7270/Q2FJ2MZX
PubChem CID135282285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031472/BDB031472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031472/BDB031472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031472/BDB031472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031472/BDB031472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031472/BDB031472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628681 IC50 150 nM Moderate DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628681 IC50 1.7 nM Very high DOI: 10.7270/Q2FJ2MZX 1