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US11174250, Example 18

E3L022503
Internal ID: BDB022503
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022503/BDB022503.sdf
Basic Properties
Compound ID
E3L022503
Internal ID
BDB022503
Molecular formula
C33H40F2N4O
Molecular weight
546.706000
Exact mass
546.317018
XLogP
6.6750
TPSA
47.6100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
VMFLEEZZDJFXSN-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cc(-c3cc(CNC4CCCCC4)ccc3F)ccc2N2CCN(C)CC2)cc(C)c1F
Aliases
BDBM525600 (preferred) US11174250, Example 18 (source_name) BDBM525600 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525600 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525600 Open - 10.7270/Q2C53Q0K
PubChem CID137376297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cc(-c3cc(CNC4CCCCC4)ccc3F)ccc2N2CCN(C)CC2)cc(C)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022503/BDB022503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022503/BDB022503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022503/BDB022503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022503/BDB022503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022503/BDB022503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525600 Kd 27 nM High DOI: 10.7270/Q2C53Q0K 1