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BDBM236330

E3L011280
Internal ID: BDB011280
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011280/BDB011280.sdf
Basic Properties
Compound ID
E3L011280
Internal ID
BDB011280
Molecular formula
C32H28ClFN4O4
Molecular weight
587.051000
Exact mass
586.178311
XLogP
6.6592
TPSA
97.4500
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 4.16300000 nM
1 activity record(s) imported
InChIKey
HPAAKFMELHCBPC-UHFFFAOYSA-N
SMILES
CCOC(=O)Cc1cnc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c1
Aliases
BDBM236330 (preferred) ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-6-methoxy-3-pyridinyl]acetate (source_name) BDBM236330 (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:BDBM236330 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236330 Open - 10.7270/Q2DN43XR
PubChem CID90015763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=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/BDB011280/BDB011280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011280/BDB011280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011280/BDB011280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011280/BDB011280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011280/BDB011280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236330 IC50 4.163 nM Very high DOI: 10.7270/Q2DN43XR 1