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US10844044, Example 347

E3L020106
Internal ID: BDB020106
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020106/BDB020106.sdf
Basic Properties
Compound ID
E3L020106
Internal ID
BDB020106
Molecular formula
C31H31F4N5O2
Molecular weight
581.614000
Exact mass
581.241388
XLogP
6.1625
TPSA
84.9300
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
NXOBTXPUNSOYEU-MHZLTWQESA-N
SMILES
CCOc1c(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(Cn2ccccc2=N)cc1-c1cn(C)nc1C(F)(F)F
Aliases
BDBM473483 (preferred) US10844044, Example 347 (source_name) BDBM473483 (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:BDBM473483 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473483 Open - 10.7270/Q21R6TKB
PubChem CID146456898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(Cn2ccccc2=N)cc1-c1cn(C)nc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020106/BDB020106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020106/BDB020106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020106/BDB020106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020106/BDB020106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020106/BDB020106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473483 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1