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BDBM236340

E3L011290
Internal ID: BDB011290
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011290/BDB011290.sdf
Basic Properties
Compound ID
E3L011290
Internal ID
BDB011290
Molecular formula
C29H26ClFN6O2
Molecular weight
545.018000
Exact mass
544.178980
XLogP
6.0146
TPSA
87.2800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.36100000 nM
1 activity record(s) imported
InChIKey
HHNKSOUSJFWEBC-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM236340 (preferred) 4-[5-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236340 (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:BDBM236340 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236340 Open - 10.7270/Q2DN43XR
PubChem CID90015567 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(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011290/BDB011290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011290/BDB011290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011290/BDB011290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011290/BDB011290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011290/BDB011290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236340 IC50 0.361 nM Very high DOI: 10.7270/Q2DN43XR 1