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BDBM200719

E3L008210
Internal ID: BDB008210
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008210/BDB008210.sdf
Basic Properties
Compound ID
E3L008210
Internal ID
BDB008210
Molecular formula
C35H51N7O4
Molecular weight
633.838000
Exact mass
633.400253
XLogP
3.4003
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
16
Heavy atoms / rings
46 / 3
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
BCIPILGGOSCOMC-HHHXNRCGSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1
Aliases
BDBM200719 (preferred) N-benzhydryl-1-[[(2R)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (source_name) BDBM200719 (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:BDBM200719 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200719 Open - 10.7270/Q27943GX
PubChem CID54766610 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(=O)NC(c2ccccc2)c2ccccc2)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008210/BDB008210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008210/BDB008210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008210/BDB008210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008210/BDB008210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008210/BDB008210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200719 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1