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BDBM224754

E3L010838
Internal ID: BDB010838
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010838/BDB010838.sdf
Basic Properties
Compound ID
E3L010838
Internal ID
BDB010838
Molecular formula
C27H39N7O3
Molecular weight
509.655000
Exact mass
509.311438
XLogP
4.7481
TPSA
134.7500
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
CBPNDNSDUVTJFZ-KZNAEPCWSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(O)CCCCC3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224754 (preferred) BDBM224754 (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:BDBM224754 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224754 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(O)CCCCC3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010838/BDB010838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010838/BDB010838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010838/BDB010838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010838/BDB010838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010838/BDB010838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224754 IC50 13 nM High DOI: 10.7270/Q2RF5X1F 1