< Back to small molecule database

BDBM50436049

E3L056082
Internal ID: BDB056082
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056082/BDB056082.sdf
Basic Properties
Compound ID
E3L056082
Internal ID
BDB056082
Molecular formula
C23H15Cl2IN2O4
Molecular weight
581.193000
Exact mass
579.945360
XLogP
5.5595
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
HQEQUYKKMMKSSX-VQTJNVASSA-N
SMILES
O=C1Nc2ccc(I)cc2C(=O)N([C@@H](C(=O)O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50436049 (preferred) (2R)-2-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid (source_name) BDBM50436049 (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:BDBM50436049 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436049 Open - 10.1016/j.bmc.2012.06.020; 10.1016/j.ejmech.2019.05.018 PMID: 22789708; 31100649
PubChem CID73347446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(I)cc2C(=O)N([C@@H](C(=O)O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056082/BDB056082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056082/BDB056082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056082/BDB056082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056082/BDB056082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056082/BDB056082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436049 IC50 490 nM Moderate DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436049 Ki 80 nM High DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1