< Back to small molecule database

BDBM236349

E3L011299
Internal ID: BDB011299
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011299/BDB011299.sdf
Basic Properties
Compound ID
E3L011299
Internal ID
BDB011299
Molecular formula
C31H36ClN3O4
Molecular weight
550.099000
Exact mass
549.239434
XLogP
5.9147
TPSA
83.8000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
KZQDLPAJTPPTAM-TUNMPCEVSA-N
SMILES
CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N([C@H]2CC[C@H](O)CC2)C3=O)c1
Aliases
BDBM236349 (preferred) BDBM236349 (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:BDBM236349 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236349 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236349 Open - 10.7270/Q2DN43XR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N([C@H]2CC[C@H](O)CC2)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011299/BDB011299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011299/BDB011299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011299/BDB011299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011299/BDB011299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011299/BDB011299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236349 IC50 2376 nM Low DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236349 IC50 14 nM High DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236349 IC50 13 nM High DOI: 10.7270/Q2DN43XR 1