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BDBM236354

E3L011304
Internal ID: BDB011304
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011304/BDB011304.sdf
Basic Properties
Compound ID
E3L011304
Internal ID
BDB011304
Molecular formula
C28H33ClN6O4
Molecular weight
553.063000
Exact mass
552.225181
XLogP
4.5456
TPSA
101.8200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2.69200000 nM
3 activity record(s) imported
InChIKey
FSAYSWYPULVFEH-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCC(N2C(=O)c3cc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM236354 (preferred) 4-[6-(4-Chloro-phenyl)-2-(2,4-dimethoxy-pyrimidin-5-yl)-1-isopropyl-4-oxo-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-piperidine-1-carboxylic acid methylamide (source_name) BDBM236354 (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:BDBM236354 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236354 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236354 Open - 10.7270/Q2DN43XR
PubChem CID86703187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCC(N2C(=O)c3cc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011304/BDB011304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011304/BDB011304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011304/BDB011304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011304/BDB011304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011304/BDB011304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236354 IC50 3 nM Very high DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236354 IC50 3643 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236354 IC50 2.692 nM Very high DOI: 10.7270/Q2DN43XR 1