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BDBM236486

E3L011436
Internal ID: BDB011436
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011436/BDB011436.sdf
Basic Properties
Compound ID
E3L011436
Internal ID
BDB011436
Molecular formula
C28H25ClN4O3
Molecular weight
500.986000
Exact mass
500.161518
XLogP
4.5990
TPSA
69.2400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 2044.00000000 nM
2 activity record(s) imported
InChIKey
IRTOHFGPHMCDRK-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3cc(-c4ccn(C)c(=O)c4)n(C4CC4)c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM236486 (preferred) 6-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methyl-2-oxo-4-pyridinyl)-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236486 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236486 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236486 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236486 Open - 10.7270/Q2DN43XR
PubChem CID90058342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3cc(-c4ccn(C)c(=O)c4)n(C4CC4)c3C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011436/BDB011436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011436/BDB011436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011436/BDB011436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011436/BDB011436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011436/BDB011436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236486 IC50 2044 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236486 IC50 >100000 nM Low DOI: 10.7270/Q2DN43XR 1