< Back to small molecule database

BDBM628679

E3L031470
Internal ID: BDB031470
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031470/BDB031470.sdf
Basic Properties
Compound ID
E3L031470
Internal ID
BDB031470
Molecular formula
C28H30Cl2N4O3
Molecular weight
541.479000
Exact mass
540.169496
XLogP
4.0046
TPSA
77.9300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
FJDMEZFROWWKKM-PLYLYKGUSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCNCC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628679 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-[2-hydroxy-1-(piperazin-1-yl)propan-2-yl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628679 (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:BDBM628679 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628679 Open - 10.7270/Q2FJ2MZX
PubChem CID135282381 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)CN3CCNCC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031470/BDB031470.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031470/BDB031470.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031470/BDB031470.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031470/BDB031470.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031470/BDB031470.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628679 IC50 15 nM High DOI: 10.7270/Q2FJ2MZX 1