< Back to small molecule database

BDBM236465

E3L011415
Internal ID: BDB011415
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011415/BDB011415.sdf
Basic Properties
Compound ID
E3L011415
Internal ID
BDB011415
Molecular formula
C28H25Cl2N5O6
Molecular weight
598.443000
Exact mass
597.118189
XLogP
4.9967
TPSA
128.7800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.14000000 nM
1 activity record(s) imported
InChIKey
JWGZWGSFNVRFOS-UHFFFAOYSA-N
SMILES
COc1ncc(-c2c(C(=O)O)c3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM236465 (preferred) BDBM236465 (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:BDBM236465 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236465 Open - 10.7270/Q2DN43XR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2c(C(=O)O)c3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011415/BDB011415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011415/BDB011415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011415/BDB011415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011415/BDB011415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011415/BDB011415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236465 IC50 0.14 nM Very high DOI: 10.7270/Q2DN43XR 1