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BDBM236331

E3L011281
Internal ID: BDB011281
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011281/BDB011281.sdf
Basic Properties
Compound ID
E3L011281
Internal ID
BDB011281
Molecular formula
C30H24ClFN4O4
Molecular weight
558.997000
Exact mass
558.147011
XLogP
6.1807
TPSA
108.4500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.48200000 nM
1 activity record(s) imported
InChIKey
RUVPTRXOQQUJIP-UHFFFAOYSA-N
SMILES
COc1cnc(CC(=O)O)cc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM236331 (preferred) {4-[5-(3-Chloro-2-fluoro-phenyl)-6-(4-cyano-phenyl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-pyridin-2-yl}-acetic acid (source_name) BDBM236331 (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:BDBM236331 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236331 Open - 10.7270/Q2DN43XR
PubChem CID86703174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(CC(=O)O)cc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011281/BDB011281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011281/BDB011281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011281/BDB011281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011281/BDB011281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011281/BDB011281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236331 IC50 0.482 nM Very high DOI: 10.7270/Q2DN43XR 1