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BDBM97078

E3L004300
Internal ID: BDB004300
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004300/BDB004300.sdf
Basic Properties
Compound ID
E3L004300
Internal ID
BDB004300
Molecular formula
C46H48FN5O7
Molecular weight
801.916000
Exact mass
801.353777
XLogP
5.4086
TPSA
124.1200
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
59 / 10
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
ABYHVQGAUUOKSI-HWNNZLFQSA-N
SMILES
COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@@H]3CCC(=O)NC3=O)C6=O)CC2)c(F)cc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1
Aliases
BDBM97078 (preferred) BDBM97078 (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:BDBM97078 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97078 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97078 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@@H]3CCC(=O)NC3=O)C6=O)CC2)c(F)cc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004300/BDB004300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004300/BDB004300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004300/BDB004300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004300/BDB004300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004300/BDB004300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97078 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records