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BDBM226422

E3L010901
Internal ID: BDB010901
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010901/BDB010901.sdf
Basic Properties
Compound ID
E3L010901
Internal ID
BDB010901
Molecular formula
C23H23ClFN7O3
Molecular weight
499.934000
Exact mass
499.153493
XLogP
3.9063
TPSA
124.6100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
NCVZTUMDPAGFEC-JOCQHMNTSA-N
SMILES
C[C@H]1CC[C@H](Cn2c(C3(F)COC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM226422 (preferred) BDBM226422 (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:BDBM226422 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM226422 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(C3(F)COC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010901/BDB010901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010901/BDB010901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010901/BDB010901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010901/BDB010901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010901/BDB010901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM226422 IC50 63 nM High DOI: 10.7270/Q2RF5X1F 1