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BDBM227655

E3L011052
Internal ID: BDB011052
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011052/BDB011052.sdf
Basic Properties
Compound ID
E3L011052
Internal ID
BDB011052
Molecular formula
C24H26ClN7O4
Molecular weight
511.970000
Exact mass
511.173480
XLogP
3.5832
TPSA
133.8400
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 9.43700000 nM
1 activity record(s) imported
InChIKey
ZSVDDURNHVMGDJ-HDJSIYSDSA-N
SMILES
COC1(c2nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)COC1
Aliases
BDBM227655 (preferred) BDBM227655 (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:BDBM227655 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227655 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1(c2nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011052/BDB011052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011052/BDB011052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011052/BDB011052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011052/BDB011052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011052/BDB011052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227655 IC50 9.437 nM Very high DOI: 10.7270/Q2RF5X1F 1