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BDBM200720

E3L008211
Internal ID: BDB008211
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008211/BDB008211.sdf
Basic Properties
Compound ID
E3L008211
Internal ID
BDB008211
Molecular formula
C38H49N7O4
Molecular weight
667.855000
Exact mass
667.384603
XLogP
4.0581
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
16
Heavy atoms / rings
49 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
YWGKGTVABIBGNO-PMERELPUSA-N
SMILES
CCC(CC)(NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
Aliases
BDBM200720 (preferred) N-[3-[[(2S)-1-[[1-(benzhydrylcarbamoyl)cyclopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pentan-3-yl]benzamide (source_name) BDBM200720 (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:BDBM200720 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200720 Open - 10.7270/Q27943GX
PubChem CID54766457 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(=O)NC(c2ccccc2)c2ccccc2)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008211/BDB008211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008211/BDB008211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008211/BDB008211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008211/BDB008211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008211/BDB008211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200720 IC50 >5000 nM Low DOI: 10.7270/Q27943GX 1