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BDBM224722

E3L010814
Internal ID: BDB010814
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010814/BDB010814.sdf
Basic Properties
Compound ID
E3L010814
Internal ID
BDB010814
Molecular formula
C27H39N7O2
Molecular weight
493.656000
Exact mass
493.316523
XLogP
5.6557
TPSA
114.5200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.72500000 nM
1 activity record(s) imported
InChIKey
VSYQRMBOTLWSES-KBAYOESNSA-N
SMILES
C=C(c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1)C(C)(C)C
Aliases
BDBM224722 (preferred) BDBM224722 (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:BDBM224722 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224722 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010814/BDB010814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010814/BDB010814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010814/BDB010814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010814/BDB010814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010814/BDB010814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224722 IC50 5.725 nM Very high DOI: 10.7270/Q2RF5X1F 1