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BDBM224184

E3L010614
Internal ID: BDB010614
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010614/BDB010614.sdf
Basic Properties
Compound ID
E3L010614
Internal ID
BDB010614
Molecular formula
C26H31ClN8O3
Molecular weight
539.040000
Exact mass
538.220765
XLogP
4.3249
TPSA
127.8500
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
VOXJMEPEQFUQDQ-WCXIOVBPSA-N
SMILES
C[C@@H]1OCCN(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)[C@@H]1C
Aliases
BDBM224184 (preferred) BDBM224184 (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:BDBM224184 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224184 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1OCCN(c2nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010614/BDB010614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010614/BDB010614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010614/BDB010614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010614/BDB010614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010614/BDB010614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224184 IC50 140 nM Moderate DOI: 10.7270/Q2RF5X1F 1