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US10844044, Example 222

E3L019979
Internal ID: BDB019979
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019979/BDB019979.sdf
Basic Properties
Compound ID
E3L019979
Internal ID
BDB019979
Molecular formula
C28H31F4N5O
Molecular weight
529.582000
Exact mass
529.246473
XLogP
5.2141
TPSA
66.0500
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.33000000 nM
1 activity record(s) imported
InChIKey
UKWBUCJBBQOGSR-RPBOFIJWSA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(N3CCC[C@@H]3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473350 (preferred) US10844044, Example 222 (source_name) BDBM473350 (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:BDBM473350 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473350 Open - 10.7270/Q21R6TKB
PubChem CID146456266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(N3CCC[C@@H]3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019979/BDB019979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019979/BDB019979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019979/BDB019979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019979/BDB019979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019979/BDB019979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473350 Ki 0.33 nM Very high DOI: 10.7270/Q21R6TKB 1