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US10807959, Example B22

E3L019729
Internal ID: BDB019729
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019729/BDB019729.sdf
Basic Properties
Compound ID
E3L019729
Internal ID
BDB019729
Molecular formula
C18H20FN5O2
Molecular weight
357.389000
Exact mass
357.160103
XLogP
1.2081
TPSA
87.6400
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
RWJBVMFFPMBPMY-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1
Aliases
BDBM468889 (preferred) US10807959, Example B22 (source_name) BDBM468889 (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:BDBM468889 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468889 Open - 10.7270/Q26Q219X
PubChem CID146370750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019729/BDB019729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019729/BDB019729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019729/BDB019729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019729/BDB019729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019729/BDB019729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468889 Ki 1.5 nM Very high DOI: 10.7270/Q26Q219X 1