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BDBM236372

E3L011322
Internal ID: BDB011322
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011322/BDB011322.sdf
Basic Properties
Compound ID
E3L011322
Internal ID
BDB011322
Molecular formula
C26H22ClN7O3
Molecular weight
515.961000
Exact mass
515.147265
XLogP
4.0800
TPSA
142.9200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 3.22000000 nM
1 activity record(s) imported
InChIKey
BQOVCZLIKRCFMV-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O
Aliases
BDBM236372 (preferred) 4-[2-(2-Amino-4-methoxy-pyrimidin-5-yl)-5-(5-chloro-2-oxo-1,2-dihydro-pyridin-3-yl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-6-yl]-benzonitrile (source_name) BDBM236372 (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:BDBM236372 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236372 Open - 10.7270/Q2DN43XR
PubChem CID86703199 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(C#N)cc1)N(c1cc(Cl)c[nH]c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011322/BDB011322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011322/BDB011322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011322/BDB011322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011322/BDB011322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011322/BDB011322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236372 IC50 3.22 nM Very high DOI: 10.7270/Q2DN43XR 1