< Back to small molecule database

BDBM200736

E3L008227
Internal ID: BDB008227
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008227/BDB008227.sdf
Basic Properties
Compound ID
E3L008227
Internal ID
BDB008227
Molecular formula
C25H42N6O3
Molecular weight
474.650000
Exact mass
474.331839
XLogP
2.3330
TPSA
149.2000
HBA / HBD
4 / 6
Rotatable bonds
14
Heavy atoms / rings
34 / 1
Activity summary
IC50 < 3000.00000000 nM
1 activity record(s) imported
InChIKey
FEGKYJJNKCEQKS-PMACEKPBSA-N
SMILES
CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC)(CC)NC(=O)C(C)C)c1ccccc1
Aliases
BDBM200736 (preferred) N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (source_name) BDBM200736 (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:BDBM200736 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200736 Open - 10.7270/Q27943GX
PubChem CID54767070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CC)(CC)NC(=O)C(C)C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008227/BDB008227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008227/BDB008227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008227/BDB008227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008227/BDB008227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008227/BDB008227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200736 IC50 <3000 nM Uncertain DOI: 10.7270/Q27943GX 1