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US10844044, Example 42

E3L019985
Internal ID: BDB019985
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019985/BDB019985.sdf
Basic Properties
Compound ID
E3L019985
Internal ID
BDB019985
Molecular formula
C25H27N7O
Molecular weight
441.539000
Exact mass
441.227708
XLogP
3.0616
TPSA
101.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
DCMVVMSALSWLFY-UHFFFAOYSA-N
SMILES
Cc1cc(C)nc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3cccnc3C)c2)n1
Aliases
BDBM473357 (preferred) US10844044, Example 42 (source_name) BDBM473357 (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:BDBM473357 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473357 Open - 10.7270/Q21R6TKB
PubChem CID146455923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)nc(CNC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3cccnc3C)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019985/BDB019985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019985/BDB019985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019985/BDB019985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019985/BDB019985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019985/BDB019985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473357 Ki 10 nM Very high DOI: 10.7270/Q21R6TKB 1