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BDBM238921

E3L011598
Internal ID: BDB011598
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011598/BDB011598.sdf
Basic Properties
Compound ID
E3L011598
Internal ID
BDB011598
Molecular formula
C27H25Cl2F2N7O2
Molecular weight
588.446000
Exact mass
587.141485
XLogP
6.7221
TPSA
88.4100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 385.00000000 nM
1 activity record(s) imported
InChIKey
WHHGNSYEEPQONV-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)c(F)c1)N(c1ccc(F)c(Cl)c1)C(=O)N2
Aliases
BDBM238921 (preferred) 1-(3-Chloro-4-fluorophenyl)-6-(4-chloro-3-fluorophenyl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238921 (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:BDBM238921 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238921 Open - 10.7270/Q2Z31XKH
PubChem CID90303476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)c(F)c1)N(c1ccc(F)c(Cl)c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011598/BDB011598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011598/BDB011598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011598/BDB011598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011598/BDB011598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011598/BDB011598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238921 IC50 385 nM Moderate DOI: 10.7270/Q2Z31XKH 1