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US10807959, Example 139

E3L019681
Internal ID: BDB019681
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019681/BDB019681.sdf
Basic Properties
Compound ID
E3L019681
Internal ID
BDB019681
Molecular formula
C27H23Cl2FN4O
Molecular weight
509.412000
Exact mass
508.123295
XLogP
6.5551
TPSA
59.8100
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
WSEHOMFQHDXKIB-UHFFFAOYSA-N
SMILES
Cc1nc(F)ccc1-c1cc(Cn2ccnc2C2CC2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM468841 (preferred) US10807959, Example 139 (source_name) BDBM468841 (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:BDBM468841 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468841 Open - 10.7270/Q26Q219X
PubChem CID146370851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(F)ccc1-c1cc(Cn2ccnc2C2CC2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019681/BDB019681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019681/BDB019681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019681/BDB019681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019681/BDB019681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019681/BDB019681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468841 Ki 1.6 nM Very high DOI: 10.7270/Q26Q219X 1