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BDBM224274

E3L010699
Internal ID: BDB010699
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010699/BDB010699.sdf
Basic Properties
Compound ID
E3L010699
Internal ID
BDB010699
Molecular formula
C31H45N9O3
Molecular weight
591.761000
Exact mass
591.364536
XLogP
4.4320
TPSA
138.0700
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 4.87700000 nM
1 activity record(s) imported
InChIKey
LZNKBZCBLAOCOW-AFDCHOCNSA-N
SMILES
C[C@@H]1CN(C(=O)C2CC2)[C@@H](C)CN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224274 (preferred) BDBM224274 (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:BDBM224274 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224274 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(=O)C2CC2)[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/BDB010699/BDB010699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010699/BDB010699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010699/BDB010699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010699/BDB010699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010699/BDB010699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224274 IC50 4.877 nM Very high DOI: 10.7270/Q2RF5X1F 1