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BDBM236464

E3L011414
Internal ID: BDB011414
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011414/BDB011414.sdf
Basic Properties
Compound ID
E3L011414
Internal ID
BDB011414
Molecular formula
C30H29Cl2N5O6
Molecular weight
626.497000
Exact mass
625.149489
XLogP
5.4752
TPSA
117.7800
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.13400000 nM
1 activity record(s) imported
InChIKey
NOEHJSJYFPPOPM-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c2c(n(C(C)C)c1-c1cnc(OC)nc1OC)C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM236464 (preferred) BDBM236464 (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:BDBM236464 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236464 Open - 10.7270/Q2DN43XR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c2c(n(C(C)C)c1-c1cnc(OC)nc1OC)C(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/BDB011414/BDB011414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011414/BDB011414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011414/BDB011414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011414/BDB011414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011414/BDB011414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236464 IC50 0.134 nM Very high DOI: 10.7270/Q2DN43XR 1