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BDBM238904

E3L011581
Internal ID: BDB011581
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011581/BDB011581.sdf
Basic Properties
Compound ID
E3L011581
Internal ID
BDB011581
Molecular formula
C26H22Cl2FN5O2
Molecular weight
526.399000
Exact mass
525.113459
XLogP
7.1220
TPSA
72.2800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 8.50000000 nM
3 activity record(s) imported
InChIKey
MEIBLGVABAULOU-UHFFFAOYSA-N
SMILES
COc1ccncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C(=O)N2
Aliases
BDBM238904 (preferred) 1-(3-Chloro-2-fluorophenyl)-6-(4-chlorophenyl)-8-(4-methoxy-3-pyridinyl)-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238904 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM238904 medium
; target=E3 ubiquitin-protein ligase Mdm2
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM238904 medium
; target=Cellular tumor antigen p53; E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238904 Open - 10.7270/Q2Z31XKH
PubChem CID90303400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011581/BDB011581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011581/BDB011581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011581/BDB011581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011581/BDB011581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011581/BDB011581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238904 IC50 8.5 nM Very high DOI: 10.7270/Q2Z31XKH 1
E3 ubiquitin-protein ligase Mdm2
O15151
E3 ligase component 		BindingDB:BDBM238904 IC50 14040 nM Low DOI: 10.7270/Q2Z31XKH 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM238904 IC50 14040 nM Low DOI: 10.7270/Q2Z31XKH 1