< Back to small molecule database

US10844044, Example 47

E3L020004
Internal ID: BDB020004
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020004/BDB020004.sdf
Basic Properties
Compound ID
E3L020004
Internal ID
BDB020004
Molecular formula
C30H31N7O
Molecular weight
505.626000
Exact mass
505.259009
XLogP
4.7906
TPSA
104.3800
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
Ki unknown 0.88000000 nM
1 activity record(s) imported
InChIKey
JHCOHEFEPCEOPR-UHFFFAOYSA-N
SMILES
Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3c(C)ccc4[nH]ncc34)c2)C2CC2)c1
Aliases
BDBM473377 (preferred) US10844044, Example 47 (source_name) BDBM473377 (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:BDBM473377 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473377 Open - 10.7270/Q21R6TKB
PubChem CID146455784 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3c(C)ccc4[nH]ncc34)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020004/BDB020004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020004/BDB020004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020004/BDB020004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020004/BDB020004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020004/BDB020004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473377 Ki 0.88 nM Very high DOI: 10.7270/Q21R6TKB 1