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BDBM50467282

E3L057351
Internal ID: BDB057351
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057351/BDB057351.sdf
Basic Properties
Compound ID
E3L057351
Internal ID
BDB057351
Molecular formula
C29H27Cl2N3O2
Molecular weight
520.460000
Exact mass
519.148032
XLogP
7.8130
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.07400000 nM
1 activity record(s) imported
InChIKey
LORLESVGPXXLDO-SANMLTNESA-N
SMILES
COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM50467282 (preferred) (4S)-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM50467282 (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:BDBM50467282 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467282 Open - 10.1016/j.bmcl.2018.08.027 PMID: 30217415
PubChem CID145989532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057351/BDB057351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057351/BDB057351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057351/BDB057351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057351/BDB057351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057351/BDB057351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50467282 IC50 0.074 nM Very high DOI: 10.1016/j.bmcl.2018.08.027
PMID: 30217415 		1