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BDBM200694

E3L008185
Internal ID: BDB008185
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008185/BDB008185.sdf
Basic Properties
Compound ID
E3L008185
Internal ID
BDB008185
Molecular formula
C19H37N7O4
Molecular weight
427.550000
Exact mass
427.290703
XLogP
-0.9314
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
13
Heavy atoms / rings
30 / 0
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
RMDBISVNAIDQMJ-HUBLWGQQSA-N
SMILES
CCC(CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O
Aliases
BDBM200694 (preferred) (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide (source_name) BDBM200694 (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:BDBM200694 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200694 Open - 10.7270/Q27943GX
PubChem CID54765992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008185/BDB008185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008185/BDB008185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008185/BDB008185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008185/BDB008185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008185/BDB008185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200694 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1