< Back to small molecule database

BDBM227708

E3L011094
Internal ID: BDB011094
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011094/BDB011094.sdf
Basic Properties
Compound ID
E3L011094
Internal ID
BDB011094
Molecular formula
C26H32ClN5O3
Molecular weight
498.027000
Exact mass
497.219368
XLogP
4.8252
TPSA
93.3700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 783.00000000 nM
1 activity record(s) imported
InChIKey
UDKYQCJBOJTYEJ-KZNAEPCWSA-N
SMILES
C[C@@H]1COCCN1c1nc2nc(CC(=O)O)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM227708 (preferred) BDBM227708 (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:BDBM227708 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227708 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1COCCN1c1nc2nc(CC(=O)O)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011094/BDB011094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011094/BDB011094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011094/BDB011094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011094/BDB011094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011094/BDB011094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227708 IC50 783 nM Moderate DOI: 10.7270/Q2RF5X1F 1