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BDBM224272

E3L010697
Internal ID: BDB010697
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010697/BDB010697.sdf
Basic Properties
Compound ID
E3L010697
Internal ID
BDB010697
Molecular formula
C27H41N9O2
Molecular weight
523.686000
Exact mass
523.338322
XLogP
3.7830
TPSA
129.7900
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
RXTMEPQQOPRGDH-QTMHVTGLSA-N
SMILES
C[C@@H]1CN[C@@H](C)CN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224272 (preferred) BDBM224272 (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:BDBM224272 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224272 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@@H](C)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/BDB010697/BDB010697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010697/BDB010697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010697/BDB010697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010697/BDB010697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010697/BDB010697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224272 IC50 20 nM High DOI: 10.7270/Q2RF5X1F 1