< Back to small molecule database

BDBM206027

E3L008322
Internal ID: BDB008322
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008322/BDB008322.sdf
Basic Properties
Compound ID
E3L008322
Internal ID
BDB008322
Molecular formula
C46H52F2N6O5
Molecular weight
806.955000
Exact mass
806.396725
XLogP
6.1812
TPSA
110.4500
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
59 / 10
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
JIQQCYWIYSAICS-VPTXLVNASA-N
SMILES
COc1cc(N2CCC(CN3CCC4(CC3)COc3cc5c(cc34)CN(C3CCC(=O)NC3=O)C5=O)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
Aliases
BDBM206027 (preferred) BDBM206027 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206027 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206027 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206027 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCC4(CC3)COc3cc5c(cc34)CN(C3CCC(=O)NC3=O)C5=O)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008322/BDB008322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008322/BDB008322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008322/BDB008322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008322/BDB008322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008322/BDB008322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206027 IC50 275 nM Moderate DOI: 10.7270/Q2QZ2GSN 2 source records