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BDBM97113

E3L004335
Internal ID: BDB004335
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004335/BDB004335.sdf
Basic Properties
Compound ID
E3L004335
Internal ID
BDB004335
Molecular formula
C46H50N6O6
Molecular weight
782.942000
Exact mass
782.379183
XLogP
5.2101
TPSA
136.5700
HBA / HBD
10 / 3
Rotatable bonds
7
Heavy atoms / rings
58 / 10
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
GKZULFGHRFBJMC-DZPLXULPSA-N
SMILES
O=C1CC[C@H](NC(=O)c2ccc3c(n2)OCC2CN(CC4CCC5(CC4)CN(c4ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc4)C5)CCN32)C(=O)N1
Aliases
BDBM97113 (preferred) BDBM97113 (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:BDBM97113 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97113 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97113 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](NC(=O)c2ccc3c(n2)OCC2CN(CC4CCC5(CC4)CN(c4ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc4)C5)CCN32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004335/BDB004335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004335/BDB004335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004335/BDB004335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004335/BDB004335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004335/BDB004335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97113 IC50 2750 nM Low DOI: 10.7270/Q22F7T7F 2 source records