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BDBM97129

E3L004351
Internal ID: BDB004351
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004351/BDB004351.sdf
Basic Properties
Compound ID
E3L004351
Internal ID
BDB004351
Molecular formula
C47H49F3N4O5
Molecular weight
806.926000
Exact mass
806.365505
XLogP
7.3408
TPSA
103.3700
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
59 / 10
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
PCPLPJSUDQZZKV-HSZZAMHWSA-N
SMILES
O=C1CCC(Nc2ccc(C34CCN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9OC[C@@H]8c8ccccc8)cc7F)CC6)C5)CC3C4(F)F)cc2)C(=O)N1
Aliases
BDBM97129 (preferred) BDBM97129 (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:BDBM97129 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97129 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97129 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccc(C34CCN(CC5COC6(CCN(c7ccc([C@@H]8c9ccc(O)cc9OC[C@@H]8c8ccccc8)cc7F)CC6)C5)CC3C4(F)F)cc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004351/BDB004351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004351/BDB004351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004351/BDB004351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004351/BDB004351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004351/BDB004351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97129 IC50 2750 nM Low DOI: 10.7270/Q22F7T7F 2 source records