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US10844044, Example 302

E3L019934
Internal ID: BDB019934
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019934/BDB019934.sdf
Basic Properties
Compound ID
E3L019934
Internal ID
BDB019934
Molecular formula
C27H29F4N5O3
Molecular weight
547.553000
Exact mass
547.220653
XLogP
5.2101
TPSA
92.4700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
YJMQCVVTYQFVHY-INIZCTEOSA-N
SMILES
CCOc1c(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(CN2CCOC2=N)cc1-c1cn(C)nc1C(F)(F)F
Aliases
BDBM473303 (preferred) US10844044, Example 302 (source_name) BDBM473303 (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:BDBM473303 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473303 Open - 10.7270/Q21R6TKB
PubChem CID146456664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(CN2CCOC2=N)cc1-c1cn(C)nc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019934/BDB019934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019934/BDB019934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019934/BDB019934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019934/BDB019934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019934/BDB019934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473303 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1