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US10844044, Example 27

E3L019927
Internal ID: BDB019927
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019927/BDB019927.sdf
Basic Properties
Compound ID
E3L019927
Internal ID
BDB019927
Molecular formula
C27H24Cl2N6O
Molecular weight
519.436000
Exact mass
518.138865
XLogP
5.4429
TPSA
91.4900
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
LFLLGKQOTMRFFB-UHFFFAOYSA-N
SMILES
Cc1ccc2[nH]ncc2c1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM473296 (preferred) US10844044, Example 27 (source_name) BDBM473296 (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:BDBM473296 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473296 Open - 10.7270/Q21R6TKB
PubChem CID146455915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2[nH]ncc2c1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019927/BDB019927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019927/BDB019927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019927/BDB019927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019927/BDB019927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019927/BDB019927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473296 Ki 1.5 nM Very high DOI: 10.7270/Q21R6TKB 1