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BDBM227665

E3L011061
Internal ID: BDB011061
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011061/BDB011061.sdf
Basic Properties
Compound ID
E3L011061
Internal ID
BDB011061
Molecular formula
C28H25ClF3N7O2
Molecular weight
584.002000
Exact mass
583.171035
XLogP
6.2225
TPSA
115.3800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 0.28900000 nM
2 activity record(s) imported
InChIKey
LCKFSSZTCDCCLS-ADKDQLFJSA-N
SMILES
CC(F)(c1c(F)cccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM227665 (preferred) BDBM227665 (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:BDBM227665 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227665 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(F)(c1c(F)cccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011061/BDB011061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011061/BDB011061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011061/BDB011061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011061/BDB011061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011061/BDB011061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227665 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227665 IC50 0.289 nM Very high DOI: 10.7270/Q2RF5X1F 1