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BDBM236290

E3L011241
Internal ID: BDB011241
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011241/BDB011241.sdf
Basic Properties
Compound ID
E3L011241
Internal ID
BDB011241
Molecular formula
C28H25ClN6O2
Molecular weight
513.001000
Exact mass
512.172752
XLogP
5.7001
TPSA
110.0600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.40100000 nM
1 activity record(s) imported
InChIKey
KWIUQJKKCSQXRV-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236290 (preferred) 4-[2-(2-amino-4-methoxypyrimidin-5-yl)-5-(5-chloro-2-methylphenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236290 (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:BDBM236290 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236290 Open - 10.7270/Q2DN43XR
PubChem CID72204203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011241/BDB011241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011241/BDB011241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011241/BDB011241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011241/BDB011241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011241/BDB011241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236290 IC50 0.401 nM Very high DOI: 10.7270/Q2DN43XR 1