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BDBM143376

E3L006137
Internal ID: BDB006137
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006137/BDB006137.sdf
Basic Properties
Compound ID
E3L006137
Internal ID
BDB006137
Molecular formula
C32H39Cl2N5O3
Molecular weight
612.602000
Exact mass
611.242995
XLogP
6.6248
TPSA
90.7000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 2.20000000 nM
2 activity record(s) imported
InChIKey
CILSJFJSUMUUSU-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(CC3(O)CCN(C(=O)NC(C)C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C
Aliases
BDBM143376 (preferred) BDBM143376 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143376 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143376 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143376 Open - 10.7270/Q2K35SC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(CC3(O)CCN(C(=O)NC(C)C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006137/BDB006137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006137/BDB006137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006137/BDB006137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006137/BDB006137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006137/BDB006137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143376 IC50 2.2 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143376 IC50 11017 nM Low DOI: 10.7270/Q2K35SC8 1