< Back to small molecule database

BDBM236412

E3L011362
Internal ID: BDB011362
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011362/BDB011362.sdf
Basic Properties
Compound ID
E3L011362
Internal ID
BDB011362
Molecular formula
C28H26ClN7O3
Molecular weight
544.015000
Exact mass
543.178565
XLogP
4.5499
TPSA
118.0700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.57800000 nM
1 activity record(s) imported
InChIKey
QKOFNLDIMVQPMB-QHCPKHFHSA-N
SMILES
CNc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
Aliases
BDBM236412 (preferred) 4-[(6S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236412 (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:BDBM236412 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236412 Open - 10.7270/Q2DN43XR
PubChem CID90058494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(C#N)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011362/BDB011362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011362/BDB011362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011362/BDB011362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011362/BDB011362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011362/BDB011362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236412 IC50 0.578 nM Very high DOI: 10.7270/Q2DN43XR 1