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BDBM50405437

E3L055216
Internal ID: BDB055216
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055216/BDB055216.sdf
Basic Properties
Compound ID
E3L055216
Internal ID
BDB055216
Molecular formula
C47H51Cl2N7O8S
Molecular weight
944.939000
Exact mass
943.289688
XLogP
7.4060
TPSA
182.0200
HBA / HBD
10 / 1
Rotatable bonds
17
Heavy atoms / rings
65 / 6
Activity summary
Kd unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
DGFDNIUVJLXQEX-UHFFFAOYSA-N
SMILES
COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(=O)CCCNC(=O)CCCC(=O)N(CC#N)S(=O)(=O)c3ccccc3)CC2)c(OC(C)C)c1
Aliases
BDBM50405437 (preferred) BDBM50405437 (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:BDBM50405437 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50405437 Open - 10.7270/Q2668JC4 PMID: 36092144
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(=O)CCCNC(=O)CCCC(=O)N(CC#N)S(=O)(=O)c3ccccc3)CC2)c(OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055216/BDB055216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055216/BDB055216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055216/BDB055216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055216/BDB055216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055216/BDB055216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50405437 Kd 570 nM Moderate DOI: 10.7270/Q2668JC4
PMID: 36092144 		1