< Back to small molecule database

BDBM43445

E3L002238
Internal ID: BDB002238
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002238/BDB002238.sdf
Basic Properties
Compound ID
E3L002238
Internal ID
BDB002238
Molecular formula
C20H16N2O3
Molecular weight
332.359000
Exact mass
332.116092
XLogP
1.7680
TPSA
75.0900
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 720.00000000 nM
3 activity record(s) imported
InChIKey
SSZBOFYQGOTBJF-UHFFFAOYSA-N
SMILES
C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1=CC=Cc1ccccc1
Aliases
BDBM43445 (preferred) BDBM43445 (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:BDBM43445 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43445 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1=CC=Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002238/BDB002238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002238/BDB002238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002238/BDB002238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002238/BDB002238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002238/BDB002238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43445 EC50 92850 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43445 EC50 4820 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43445 EC50 720 nM Moderate DOI: 10.7270/Q2G73C3D 1