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US10807959, Example 146

E3L019688
Internal ID: BDB019688
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019688/BDB019688.sdf
Basic Properties
Compound ID
E3L019688
Internal ID
BDB019688
Molecular formula
C21H24N4O3
Molecular weight
380.448000
Exact mass
380.184841
XLogP
2.8904
TPSA
78.2700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
YWOBCHRDCMXYFR-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2cc(C)c(OC)c(Cn3ccnc3C)c2)c1
Aliases
BDBM468848 (preferred) US10807959, Example 146 (source_name) BDBM468848 (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:BDBM468848 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468848 Open - 10.7270/Q26Q219X
PubChem CID146370822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CNC(=O)c2cc(C)c(OC)c(Cn3ccnc3C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019688/BDB019688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019688/BDB019688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019688/BDB019688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019688/BDB019688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019688/BDB019688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468848 Ki 500 nM Moderate DOI: 10.7270/Q26Q219X 1