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US10807959, Example B50

E3L019757
Internal ID: BDB019757
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019757/BDB019757.sdf
Basic Properties
Compound ID
E3L019757
Internal ID
BDB019757
Molecular formula
C23H29N5O2
Molecular weight
407.518000
Exact mass
407.232125
XLogP
2.7186
TPSA
87.6400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
LGUBRHURHQEMPA-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc1CNC1=NCCN1
Aliases
BDBM468917 (preferred) US10807959, Example B50 (source_name) BDBM468917 (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:BDBM468917 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468917 Open - 10.7270/Q26Q219X
PubChem CID146370774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc1CNC1=NCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019757/BDB019757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019757/BDB019757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019757/BDB019757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019757/BDB019757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019757/BDB019757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468917 Ki 12 nM High DOI: 10.7270/Q26Q219X 1