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BDBM236355

E3L011305
Internal ID: BDB011305
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011305/BDB011305.sdf
Basic Properties
Compound ID
E3L011305
Internal ID
BDB011305
Molecular formula
C26H29ClN6O3
Molecular weight
509.010000
Exact mass
508.198966
XLogP
3.9362
TPSA
106.5800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3.30000000 nM
3 activity record(s) imported
InChIKey
BKRCNHSWDZEYIT-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(C1CCC(=O)N(C)C1)C2=O
Aliases
BDBM236355 (preferred) 2-(2-Amino-4-methoxy-pyrimidin-5-yl)-6-(4-chloro-phenyl)-1-isopropyl-5-(1-methyl-6-oxo-piperidin-3-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236355 (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:BDBM236355 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236355 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236355 Open - 10.7270/Q2DN43XR
PubChem CID86703188 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(Cl)cc1)N(C1CCC(=O)N(C)C1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011305/BDB011305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011305/BDB011305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011305/BDB011305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011305/BDB011305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011305/BDB011305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236355 IC50 9023 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236355 IC50 3.698 nM Very high DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236355 IC50 3.3 nM Very high DOI: 10.7270/Q2DN43XR 1