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BDBM236306

E3L011256
Internal ID: BDB011256
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011256/BDB011256.sdf
Basic Properties
Compound ID
E3L011256
Internal ID
BDB011256
Molecular formula
C30H25Cl2N3O2
Molecular weight
530.455000
Exact mass
529.132382
XLogP
7.9813
TPSA
58.2600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.16300000 nM
1 activity record(s) imported
InChIKey
GECQFVNZVZPYQL-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1c(C#N)c2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236306 (preferred) 5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-phenyl)-1-isopropyl-2-(2-methoxy-phenyl)-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrole-3-carbonitrile (source_name) BDBM236306 (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:BDBM236306 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236306 Open - 10.7270/Q2DN43XR
PubChem CID72204793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1c(C#N)c2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011256/BDB011256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011256/BDB011256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011256/BDB011256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011256/BDB011256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011256/BDB011256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236306 IC50 0.163 nM Very high DOI: 10.7270/Q2DN43XR 1