< Back to small molecule database

BDBM200715

E3L008206
Internal ID: BDB008206
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008206/BDB008206.sdf
Basic Properties
Compound ID
E3L008206
Internal ID
BDB008206
Molecular formula
C22H41N7O4
Molecular weight
467.615000
Exact mass
467.322003
XLogP
-0.0202
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
13
Heavy atoms / rings
33 / 1
Activity summary
IC50 < 20000.00000000 nM
1 activity record(s) imported
InChIKey
QVJKZGZNHZHARO-OAHLLOKOSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC1(C(N)=O)CCCC1
Aliases
BDBM200715 (preferred) 1-[[(2R)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (source_name) BDBM200715 (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:BDBM200715 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200715 Open - 10.7270/Q27943GX
PubChem CID54766453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC1(C(N)=O)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008206/BDB008206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008206/BDB008206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008206/BDB008206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008206/BDB008206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008206/BDB008206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200715 IC50 <20000 nM Uncertain DOI: 10.7270/Q27943GX 1