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US10844044, Example 141

E3L020017
Internal ID: BDB020017
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020017/BDB020017.sdf
Basic Properties
Compound ID
E3L020017
Internal ID
BDB020017
Molecular formula
C31H29ClF2N4O
Molecular weight
547.049000
Exact mass
546.199796
XLogP
6.9404
TPSA
62.8100
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
JYMBQPRGCVHDNK-LJAQVGFWSA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C4CC4)c3=N)cc(-c3ccc(F)cc3Cl)c2)C2CC2)ccc1F
Aliases
BDBM473392 (preferred) US10844044, Example 141 (source_name) BDBM473392 (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:BDBM473392 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473392 Open - 10.7270/Q21R6TKB
PubChem CID146456115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C4CC4)c3=N)cc(-c3ccc(F)cc3Cl)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020017/BDB020017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020017/BDB020017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020017/BDB020017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020017/BDB020017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020017/BDB020017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473392 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1