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BDBM143669

E3L006283
Internal ID: BDB006283
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006283/BDB006283.sdf
Basic Properties
Compound ID
E3L006283
Internal ID
BDB006283
Molecular formula
C26H24Cl2N6O4
Molecular weight
555.422000
Exact mass
554.123609
XLogP
4.5582
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.15700000 nM
2 activity record(s) imported
InChIKey
LIFXZKFYYIPQBT-QFIPXVFZSA-N
SMILES
COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM143669 (preferred) BDBM143669 (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:BDBM143669 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143669 Open - 10.7270/Q2K35SC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006283/BDB006283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006283/BDB006283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006283/BDB006283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006283/BDB006283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006283/BDB006283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143669 IC50 0.7 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143669 IC50 0.157 nM Very high DOI: 10.7270/Q2K35SC8 1