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BDBM200716

E3L008207
Internal ID: BDB008207
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008207/BDB008207.sdf
Basic Properties
Compound ID
E3L008207
Internal ID
BDB008207
Molecular formula
C25H39N7O4
Molecular weight
501.632000
Exact mass
501.306353
XLogP
0.6376
TPSA
192.2900
HBA / HBD
5 / 7
Rotatable bonds
13
Heavy atoms / rings
36 / 2
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
VXZSITZXVUHSHP-SFHVURJKSA-N
SMILES
CCC(CC)(NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(N)=O)CCCC1
Aliases
BDBM200716 (preferred) N-[3-[[(2S)-1-[(1-carbamoylcyclopentyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide (source_name) BDBM200716 (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:BDBM200716 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200716 Open - 10.7270/Q27943GX
PubChem CID54766454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)(NC(=O)c1ccccc1)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/BDB008207/BDB008207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008207/BDB008207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008207/BDB008207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008207/BDB008207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008207/BDB008207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200716 IC50 >1000 nM Moderate DOI: 10.7270/Q27943GX 1