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BDBM223694

E3L010403
Internal ID: BDB010403
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010403/BDB010403.sdf
Basic Properties
Compound ID
E3L010403
Internal ID
BDB010403
Molecular formula
C27H39N9O3
Molecular weight
537.669000
Exact mass
537.317586
XLogP
3.2633
TPSA
138.0700
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 5.56900000 nM
1 activity record(s) imported
InChIKey
LUFONTURELJXAA-BRSBDYLESA-N
SMILES
C[C@@H]1CN(C)C(=O)CN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223694 (preferred) BDBM223694 (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:BDBM223694 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223694 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C)C(=O)CN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010403/BDB010403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010403/BDB010403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010403/BDB010403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010403/BDB010403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010403/BDB010403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223694 IC50 5.569 nM Very high DOI: 10.7270/Q2RF5X1F 1