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US10807959, Example 166

E3L019700
Internal ID: BDB019700
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019700/BDB019700.sdf
Basic Properties
Compound ID
E3L019700
Internal ID
BDB019700
Molecular formula
C24H21Cl2N5O
Molecular weight
466.372000
Exact mass
465.112316
XLogP
5.2420
TPSA
72.7000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 2.44000000 nM
1 activity record(s) imported
InChIKey
ZLSUBDOORBXNEU-UHFFFAOYSA-N
SMILES
Cc1cnccc1-c1cc(Cn2ccnc2C)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1
Aliases
BDBM468860 (preferred) US10807959, Example 166 (source_name) BDBM468860 (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:BDBM468860 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468860 Open - 10.7270/Q26Q219X
PubChem CID146370778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnccc1-c1cc(Cn2ccnc2C)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019700/BDB019700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019700/BDB019700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019700/BDB019700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019700/BDB019700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019700/BDB019700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468860 Ki 2.44 nM Very high DOI: 10.7270/Q26Q219X 1