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US10807959, Example 129

E3L019557
Internal ID: BDB019557
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019557/BDB019557.sdf
Basic Properties
Compound ID
E3L019557
Internal ID
BDB019557
Molecular formula
C24H20Cl2N4O2
Molecular weight
467.356000
Exact mass
466.096331
XLogP
5.2388
TPSA
69.0400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
OAPFQMOINAKDGH-UHFFFAOYSA-N
SMILES
COc1cnccc1-c1cc(Cn2ccnc2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM468717 (preferred) US10807959, Example 129 (source_name) BDBM468717 (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:BDBM468717 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468717 Open - 10.7270/Q26Q219X
PubChem CID146370862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnccc1-c1cc(Cn2ccnc2)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019557/BDB019557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019557/BDB019557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019557/BDB019557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019557/BDB019557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019557/BDB019557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468717 Ki 5.9 nM Very high DOI: 10.7270/Q26Q219X 1