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BDBM236332

E3L011282
Internal ID: BDB011282
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011282/BDB011282.sdf
Basic Properties
Compound ID
E3L011282
Internal ID
BDB011282
Molecular formula
C31H27ClFN5O3
Molecular weight
572.040000
Exact mass
571.178646
XLogP
5.8421
TPSA
100.2500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 3.15800000 nM
1 activity record(s) imported
InChIKey
ZVKVJRYUHUKSFD-UHFFFAOYSA-N
SMILES
CNC(=O)Cc1cnc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1
Aliases
BDBM236332 (preferred) 2-{5-[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]-6-methoxy-pyridin-3-yl}-N-methyl-acetamide (source_name) BDBM236332 (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:BDBM236332 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236332 Open - 10.7270/Q2DN43XR
PubChem CID86703176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cc1cnc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011282/BDB011282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011282/BDB011282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011282/BDB011282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011282/BDB011282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011282/BDB011282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236332 IC50 3.158 nM Very high DOI: 10.7270/Q2DN43XR 1