< Back to small molecule database

BDBM207981

E3L008483
Internal ID: BDB008483
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008483/BDB008483.sdf
Basic Properties
Compound ID
E3L008483
Internal ID
BDB008483
Molecular formula
C27H21Cl3N2O2
Molecular weight
511.836000
Exact mass
510.066861
XLogP
6.4526
TPSA
45.4700
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 30400.00000000 nM
2 activity record(s) imported
InChIKey
WOBXBPKIDBJQJT-UHFFFAOYSA-N
SMILES
CN1C(=O)C(c2cn(C)c3cc(Cl)ccc23)=C(c2ccc(Cl)cc2)C1(O)Cc1ccc(Cl)cc1
Aliases
BDBM207981 (preferred) N-methyl-5-(4-chlorobenzyl)-3-(6-chloro-1-methyl-1H-indol-3-yl)-4-(4-chlorophenyl)-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one (1f) (source_name) BDBM207981 (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:BDBM207981 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207981 Open - 10.1021/acschembio.6b00596 PMID: 27709883
PubChem CID123133403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(c2cn(C)c3cc(Cl)ccc23)=C(c2ccc(Cl)cc2)C1(O)Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008483/BDB008483.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008483/BDB008483.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008483/BDB008483.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008483/BDB008483.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008483/BDB008483.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207981 Kd 30400 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207981 Kd 246000 nM Low DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1