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US10844044, Example 221

E3L019975
Internal ID: BDB019975
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019975/BDB019975.sdf
Basic Properties
Compound ID
E3L019975
Internal ID
BDB019975
Molecular formula
C27H27F4N7O2
Molecular weight
557.552000
Exact mass
557.216236
XLogP
4.1975
TPSA
102.7500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
JTMFUPYUNBGDPN-QHCPKHFHSA-N
SMILES
COc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3cn(C)nc3C(F)(F)F)c2)C2CC2)ncc1F
Aliases
BDBM473346 (preferred) US10844044, Example 221 (source_name) BDBM473346 (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:BDBM473346 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473346 Open - 10.7270/Q21R6TKB
PubChem CID146457359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3cn(C)nc3C(F)(F)F)c2)C2CC2)ncc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019975/BDB019975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019975/BDB019975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019975/BDB019975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019975/BDB019975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019975/BDB019975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473346 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1