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US10807959, Example B72

E3L019766
Internal ID: BDB019766
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019766/BDB019766.sdf
Basic Properties
Compound ID
E3L019766
Internal ID
BDB019766
Molecular formula
C26H29N5O3
Molecular weight
459.550000
Exact mass
459.227040
XLogP
3.0530
TPSA
96.8700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 0.63400000 nM
1 activity record(s) imported
InChIKey
JNGAZPQYKBUCDK-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccnc(C)c3)c2)cc(OC)c1
Aliases
BDBM468926 (preferred) US10807959, Example B72 (source_name) BDBM468926 (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:BDBM468926 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468926 Open - 10.7270/Q26Q219X
PubChem CID146370716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccnc(C)c3)c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019766/BDB019766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019766/BDB019766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019766/BDB019766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019766/BDB019766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019766/BDB019766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468926 Ki 0.634 nM Very high DOI: 10.7270/Q26Q219X 1