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BDBM224261

E3L010686
Internal ID: BDB010686
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010686/BDB010686.sdf
Basic Properties
Compound ID
E3L010686
Internal ID
BDB010686
Molecular formula
C33H43N9O3
Molecular weight
613.767000
Exact mass
613.348886
XLogP
5.0062
TPSA
138.0700
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 0.21490000 nM
1 activity record(s) imported
InChIKey
QLSXOXRHMJYZIW-YNMPZUNCSA-N
SMILES
CC(=O)N1CCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)[C@H](c2ccccc2)C1
Aliases
BDBM224261 (preferred) BDBM224261 (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:BDBM224261 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224261 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)[C@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010686/BDB010686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010686/BDB010686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010686/BDB010686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010686/BDB010686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010686/BDB010686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224261 IC50 0.2149 nM Very high DOI: 10.7270/Q2RF5X1F 1