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BDBM130042

E3L005534
Internal ID: BDB005534
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005534/BDB005534.sdf
Basic Properties
Compound ID
E3L005534
Internal ID
BDB005534
Molecular formula
C28H29Cl2N7O4
Molecular weight
598.491000
Exact mass
597.165808
XLogP
4.3774
TPSA
107.6100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.05900000 nM
1 activity record(s) imported
InChIKey
IRKAVWLRLAKNOM-QRQCRPRQSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM130042 (preferred) BDBM130042 (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:BDBM130042 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130042 Open - 10.7270/Q29P309G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(N(C)C)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005534/BDB005534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005534/BDB005534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005534/BDB005534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005534/BDB005534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005534/BDB005534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130042 IC50 0.059 nM Very high DOI: 10.7270/Q29P309G 1