< Back to small molecule database

BDBM200724

E3L008215
Internal ID: BDB008215
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008215/BDB008215.sdf
Basic Properties
Compound ID
E3L008215
Internal ID
BDB008215
Molecular formula
C35H49Cl2N7O4
Molecular weight
702.728000
Exact mass
701.322308
XLogP
4.7071
TPSA
178.3000
HBA / HBD
5 / 7
Rotatable bonds
16
Heavy atoms / rings
48 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
PTJOIPPVAWDZSV-HHHXNRCGSA-N
SMILES
CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1
Aliases
BDBM200724 (preferred) BDBM200724 (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:BDBM200724 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200724 Open - 10.7270/Q27943GX
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(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008215/BDB008215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008215/BDB008215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008215/BDB008215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008215/BDB008215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008215/BDB008215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200724 IC50 <10000 nM Uncertain DOI: 10.7270/Q27943GX 1