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BDBM628684

E3L031474
Internal ID: BDB031474
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031474/BDB031474.sdf
Basic Properties
Compound ID
E3L031474
Internal ID
BDB031474
Molecular formula
C28H29Cl2N3O4
Molecular weight
542.463000
Exact mass
541.153512
XLogP
4.4316
TPSA
75.1300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
ITHUXMWFHOVPTD-PLYLYKGUSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCOCC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628684 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-[2-hydroxy-1-(morpholin-4-yl)propan-2-yl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628684 (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:BDBM628684 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628684 Open - 10.7270/Q2FJ2MZX
PubChem CID135282652 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)CN3CCOCC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031474/BDB031474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031474/BDB031474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031474/BDB031474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031474/BDB031474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031474/BDB031474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628684 IC50 520 nM Moderate DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628684 IC50 16 nM High DOI: 10.7270/Q2FJ2MZX 1