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BDBM43496

E3L002289
Internal ID: BDB002289
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002289/BDB002289.sdf
Basic Properties
Compound ID
E3L002289
Internal ID
BDB002289
Molecular formula
C25H23BrN4O
Molecular weight
475.390000
Exact mass
474.105523
XLogP
4.6434
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
EC50 unknown 11070.00000000 nM
1 activity record(s) imported
InChIKey
IHBDJYMHOLWISV-UHFFFAOYSA-N
SMILES
CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21
Aliases
BDBM43496 (preferred) N-[(3-bromophenyl)methyl]-7-methyl-2,7,10-triazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),9,11,13,15,17-hexaene-6-carboxamide (source_name) BDBM43496 (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:BDBM43496 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43496 Open - 10.7270/Q21J984Z
PubChem CID16745983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(C(=O)NCc2cccc(Br)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002289/BDB002289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002289/BDB002289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002289/BDB002289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002289/BDB002289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002289/BDB002289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43496 EC50 11070 nM Low DOI: 10.7270/Q21J984Z 1