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US10844044, Example 209

E3L019929
Internal ID: BDB019929
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019929/BDB019929.sdf
Basic Properties
Compound ID
E3L019929
Internal ID
BDB019929
Molecular formula
C28H30F4N6O2
Molecular weight
558.580000
Exact mass
558.236637
XLogP
5.1109
TPSA
89.8600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
HHOAWASKOWIQHK-KRWDZBQOSA-N
SMILES
CCOc1c(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(Cn2ccn(C)c2=N)cc1-c1cn(C)nc1C(F)(F)F
Aliases
BDBM473298 (preferred) US10844044, Example 209 (source_name) BDBM473298 (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:BDBM473298 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473298 Open - 10.7270/Q21R6TKB
PubChem CID146455739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(Cn2ccn(C)c2=N)cc1-c1cn(C)nc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019929/BDB019929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019929/BDB019929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019929/BDB019929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019929/BDB019929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019929/BDB019929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473298 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1