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BDBM628677

E3L031469
Internal ID: BDB031469
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031469/BDB031469.sdf
Basic Properties
Compound ID
E3L031469
Internal ID
BDB031469
Molecular formula
C27H22Cl2N4O3
Molecular weight
521.404000
Exact mass
520.106896
XLogP
4.9377
TPSA
88.4400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
JIPHZCROEAMAKP-SSYAZFEXSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)c3cncnc3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628677 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-[1-hydroxy-1-(pyrimidin-5-yl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628677 (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:BDBM628677 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628677 Open - 10.7270/Q2FJ2MZX
PubChem CID135282722 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)c3cncnc3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031469/BDB031469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031469/BDB031469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031469/BDB031469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031469/BDB031469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031469/BDB031469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628677 IC50 85 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628677 IC50 23 nM High DOI: 10.7270/Q2FJ2MZX 1