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US10844044, Example 49

E3L020012
Internal ID: BDB020012
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020012/BDB020012.sdf
Basic Properties
Compound ID
E3L020012
Internal ID
BDB020012
Molecular formula
C25H29N5O
Molecular weight
415.541000
Exact mass
415.237211
XLogP
3.6432
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
NDIPAWRSXYHFKR-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(Cn3ccn(C)c3=N)cc(C(=O)NC(C3CC3)C3CC3)c2)ccn1
Aliases
BDBM473385 (preferred) US10844044, Example 49 (source_name) BDBM473385 (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:BDBM473385 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473385 Open - 10.7270/Q21R6TKB
PubChem CID146455727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(Cn3ccn(C)c3=N)cc(C(=O)NC(C3CC3)C3CC3)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020012/BDB020012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020012/BDB020012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020012/BDB020012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020012/BDB020012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020012/BDB020012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473385 Ki 22 nM High DOI: 10.7270/Q21R6TKB 1