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US11236047, Example 22

E3L023435
Internal ID: BDB023435
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023435/BDB023435.sdf
Basic Properties
Compound ID
E3L023435
Internal ID
BDB023435
Molecular formula
C31H29ClFNO5
Molecular weight
550.026000
Exact mass
549.171829
XLogP
4.3064
TPSA
90.2300
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.80000000 nM
4 activity record(s) imported
InChIKey
LDOCNQIRVXHZQU-ZGVDRVBQSA-N
SMILES
C#Cc1ccc(CN2C(=O)c3cc(C(C)(O)CO)cc(F)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM535162 (preferred) US11236047, Example 22 (source_name) BDBM535162 (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:BDBM535162 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535162 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135281420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(CN2C(=O)c3cc(C(C)(O)CO)cc(F)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023435/BDB023435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023435/BDB023435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023435/BDB023435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023435/BDB023435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023435/BDB023435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535162 IC50 1.8 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535162 IC50 5.2 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535162 IC50 5.2 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535162 IC50 7.4 nM Very high DOI: 10.7270/Q2XD14WT 1