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US10807959, Example 147

E3L019689
Internal ID: BDB019689
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019689/BDB019689.sdf
Basic Properties
Compound ID
E3L019689
Internal ID
BDB019689
Molecular formula
C25H22Cl2N4O2
Molecular weight
481.383000
Exact mass
480.111981
XLogP
5.0309
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 0.31000000 nM
1 activity record(s) imported
InChIKey
IORMZRXMQGFIHQ-UHFFFAOYSA-N
SMILES
Cc1cncn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)nc(-c2cccc(CO)c2)c1
Aliases
BDBM468849 (preferred) US10807959, Example 147 (source_name) BDBM468849 (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:BDBM468849 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468849 Open - 10.7270/Q26Q219X
PubChem CID146388324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)nc(-c2cccc(CO)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019689/BDB019689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019689/BDB019689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019689/BDB019689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019689/BDB019689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019689/BDB019689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468849 Ki 0.31 nM Very high DOI: 10.7270/Q26Q219X 1