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BDBM224323

E3L010734
Internal ID: BDB010734
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010734/BDB010734.sdf
Basic Properties
Compound ID
E3L010734
Internal ID
BDB010734
Molecular formula
C26H28ClF3N8O2
Molecular weight
577.011000
Exact mass
576.197584
XLogP
5.8034
TPSA
118.6200
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 0.67000000 nM
1 activity record(s) imported
InChIKey
UDYZPNJPGMDGEM-XGVZATPDSA-N
SMILES
CC([C@H]1CC[C@H](C)CC1)n1c(N2CCC[C@H]2C(F)(F)F)nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c21
Aliases
BDBM224323 (preferred) BDBM224323 (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:BDBM224323 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224323 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC([C@H]1CC[C@H](C)CC1)n1c(N2CCC[C@H]2C(F)(F)F)nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010734/BDB010734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010734/BDB010734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010734/BDB010734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010734/BDB010734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010734/BDB010734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224323 IC50 0.67 nM Very high DOI: 10.7270/Q2RF5X1F 1