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BDBM207976

E3L008478
Internal ID: BDB008478
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008478/BDB008478.sdf
Basic Properties
Compound ID
E3L008478
Internal ID
BDB008478
Molecular formula
C27H21Cl3N2O2
Molecular weight
511.836000
Exact mass
510.066861
XLogP
6.5277
TPSA
56.3300
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
HHGSWONIEYVVCX-UHFFFAOYSA-N
SMILES
CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)C1(O)Cc1ccc(Cl)cc1
Aliases
BDBM207976 (preferred) N-Methyl-3,5-di(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one (1a) (source_name) BDBM207976 (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:BDBM207976 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207976 Open - 10.1021/acschembio.6b00596 PMID: 27709883
PubChem CID123133398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)C1(O)Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008478/BDB008478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008478/BDB008478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008478/BDB008478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008478/BDB008478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008478/BDB008478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207976 Kd <1000 nM Uncertain DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM207976 Kd 500 nM Moderate DOI: 10.1021/acschembio.6b00596
PMID: 27709883 		1