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BDBM236456

E3L011406
Internal ID: BDB011406
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011406/BDB011406.sdf
Basic Properties
Compound ID
E3L011406
Internal ID
BDB011406
Molecular formula
C27H29ClFN7O2
Molecular weight
538.027000
Exact mass
537.205529
XLogP
5.1848
TPSA
81.3100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.15800000 nM
1 activity record(s) imported
InChIKey
KHDQYDXGQQQGTO-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C)nn1C)C2=O
Aliases
BDBM236456 (preferred) 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236456 (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:BDBM236456 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236456 Open - 10.7270/Q2DN43XR
PubChem CID90058315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C)nn1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011406/BDB011406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011406/BDB011406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011406/BDB011406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011406/BDB011406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011406/BDB011406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236456 IC50 0.158 nM Very high DOI: 10.7270/Q2DN43XR 1