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US10807959, Example 132

E3L019560
Internal ID: BDB019560
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019560/BDB019560.sdf
Basic Properties
Compound ID
E3L019560
Internal ID
BDB019560
Molecular formula
C25H29FN4O
Molecular weight
420.532000
Exact mass
420.232540
XLogP
5.1395
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
YLXBDLUEVXMJMM-UHFFFAOYSA-N
SMILES
Cc1nc(F)ccc1-c1cc(Cn2ccnc2)cc(C(=O)NC(C)C2CCCCC2)c1
Aliases
BDBM468720 (preferred) US10807959, Example 132 (source_name) BDBM468720 (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:BDBM468720 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468720 Open - 10.7270/Q26Q219X
PubChem CID146370844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(F)ccc1-c1cc(Cn2ccnc2)cc(C(=O)NC(C)C2CCCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019560/BDB019560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019560/BDB019560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019560/BDB019560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019560/BDB019560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019560/BDB019560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468720 Ki 3.9 nM Very high DOI: 10.7270/Q26Q219X 1