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BDBM628703

E3L031487
Internal ID: BDB031487
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031487/BDB031487.sdf
Basic Properties
Compound ID
E3L031487
Internal ID
BDB031487
Molecular formula
C29H25Cl2N3O4
Molecular weight
550.442000
Exact mass
549.122212
XLogP
5.5513
TPSA
84.7800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
VWRFSWFTDYZYAM-YPJJGMIRSA-N
SMILES
COc1cc(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OC)c2ccc(Cl)cc2)ccn1
Aliases
BDBM628703 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-[1-hydroxy-1-(2-methoxypyridin-4-yl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628703 (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:BDBM628703 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628703 Open - 10.7270/Q2FJ2MZX
PubChem CID135282809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(C)(O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(OC)c2ccc(Cl)cc2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031487/BDB031487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031487/BDB031487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031487/BDB031487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031487/BDB031487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031487/BDB031487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628703 IC50 100 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628703 IC50 15 nM High DOI: 10.7270/Q2FJ2MZX 1