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US10844044, Example 20

E3L019899
Internal ID: BDB019899
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019899/BDB019899.sdf
Basic Properties
Compound ID
E3L019899
Internal ID
BDB019899
Molecular formula
C26H26ClN5O2
Molecular weight
475.980000
Exact mass
475.177503
XLogP
4.3168
TPSA
84.9300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
FMTWGZGNAPSFOS-UHFFFAOYSA-N
SMILES
COc1cnccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1
Aliases
BDBM473267 (preferred) US10844044, Example 20 (source_name) BDBM473267 (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:BDBM473267 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473267 Open - 10.7270/Q21R6TKB
PubChem CID146455835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019899/BDB019899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019899/BDB019899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019899/BDB019899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019899/BDB019899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019899/BDB019899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473267 Ki 2.5 nM Very high DOI: 10.7270/Q21R6TKB 1