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US10844044, Example 40

E3L019977
Internal ID: BDB019977
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019977/BDB019977.sdf
Basic Properties
Compound ID
E3L019977
Internal ID
BDB019977
Molecular formula
C23H23N7O
Molecular weight
413.485000
Exact mass
413.196408
XLogP
2.4448
TPSA
101.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 133.00000000 nM
1 activity record(s) imported
InChIKey
RXQLZDWVIQHJDO-UHFFFAOYSA-N
SMILES
Cc1ncccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2cncnc2)c1
Aliases
BDBM473348 (preferred) US10844044, Example 40 (source_name) BDBM473348 (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:BDBM473348 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473348 Open - 10.7270/Q21R6TKB
PubChem CID146488005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2cncnc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019977/BDB019977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019977/BDB019977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019977/BDB019977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019977/BDB019977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019977/BDB019977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473348 Ki 133 nM Moderate DOI: 10.7270/Q21R6TKB 1