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US10807959, Example B115

E3L019781
Internal ID: BDB019781
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019781/BDB019781.sdf
Basic Properties
Compound ID
E3L019781
Internal ID
BDB019781
Molecular formula
C26H29N5O4
Molecular weight
475.549000
Exact mass
475.221954
XLogP
2.7532
TPSA
106.1000
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 0.48000000 nM
1 activity record(s) imported
InChIKey
HXNKXTZUPVGJSO-UHFFFAOYSA-N
SMILES
COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(OC)ccc3OC)c2)c1
Aliases
BDBM468941 (preferred) US10807959, Example B115 (source_name) BDBM468941 (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:BDBM468941 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468941 Open - 10.7270/Q26Q219X
PubChem CID146370864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(OC)ccc3OC)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019781/BDB019781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019781/BDB019781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019781/BDB019781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019781/BDB019781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019781/BDB019781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468941 Ki 0.48 nM Very high DOI: 10.7270/Q26Q219X 1