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BDBM43381

E3L002174
Internal ID: BDB002174
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002174/BDB002174.sdf
Basic Properties
Compound ID
E3L002174
Internal ID
BDB002174
Molecular formula
C26H26N2O5
Molecular weight
446.503000
Exact mass
446.184172
XLogP
3.8463
TPSA
85.8900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 2.10000000 nM
3 activity record(s) imported
InChIKey
IBLBYMOMDRCDFN-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1
Aliases
BDBM43381 (preferred) N'-{3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoyl}-2,6-dimethoxybenzohydrazide (source_name) BDBM43381 (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:BDBM43381 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43381 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID1000056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002174/BDB002174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002174/BDB002174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002174/BDB002174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002174/BDB002174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002174/BDB002174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43381 EC50 561700 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43381 EC50 2.1 nM Very high DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43381 EC50 5000 nM Low DOI: 10.7270/Q2G73C3D 1