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US8618158, Ncl-00010489

E3L004463
Internal ID: BDB004463
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004463/BDB004463.sdf
Basic Properties
Compound ID
E3L004463
Internal ID
BDB004463
Molecular formula
C22H14Cl2N2O2
Molecular weight
409.272000
Exact mass
408.043233
XLogP
4.7145
TPSA
64.3300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 8950.00000000 nM
1 activity record(s) imported
InChIKey
MDGQXKSVPKLJCZ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN2C(=O)c3c(Cl)cccc3C2(O)c2ccc(Cl)cc2)cc1
Aliases
BDBM111537 (preferred) US8618158, Ncl-00010489 (source_name) BDBM111537 (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:BDBM111537 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111537 Open - 10.7270/Q27D2STZ
PubChem CID58433780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CN2C(=O)c3c(Cl)cccc3C2(O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004463/BDB004463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004463/BDB004463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004463/BDB004463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004463/BDB004463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004463/BDB004463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111537 IC50 8950 nM Low DOI: 10.7270/Q27D2STZ 1