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US10844044, Example 25

E3L019919
Internal ID: BDB019919
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019919/BDB019919.sdf
Basic Properties
Compound ID
E3L019919
Internal ID
BDB019919
Molecular formula
C25H23Cl2N5O
Molecular weight
480.399000
Exact mass
479.127966
XLogP
4.9616
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
HZCXZXADGOSMDP-UHFFFAOYSA-N
SMILES
Cc1cnccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1
Aliases
BDBM473288 (preferred) US10844044, Example 25 (source_name) BDBM473288 (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:BDBM473288 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473288 Open - 10.7270/Q21R6TKB
PubChem CID146457379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019919/BDB019919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019919/BDB019919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019919/BDB019919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019919/BDB019919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019919/BDB019919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473288 Ki 1.3 nM Very high DOI: 10.7270/Q21R6TKB 1