< Back to small molecule database

BDBM236460

E3L011410
Internal ID: BDB011410
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011410/BDB011410.sdf
Basic Properties
Compound ID
E3L011410
Internal ID
BDB011410
Molecular formula
C26H24Cl2N6O4
Molecular weight
555.422000
Exact mass
554.123609
XLogP
4.6935
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DNCDUYWFCAADAX-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cn2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1
Aliases
BDBM236460 (preferred) BDBM236460 (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:BDBM236460 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236460 Open - 10.7270/Q2DN43XR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cn2)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/BDB011410/BDB011410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011410/BDB011410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011410/BDB011410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011410/BDB011410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011410/BDB011410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236460 IC50 14 nM High DOI: 10.7270/Q2DN43XR 1