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BDBM206000

E3L008295
Internal ID: BDB008295
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008295/BDB008295.sdf
Basic Properties
Compound ID
E3L008295
Internal ID
BDB008295
Molecular formula
C45H51F2N9O4
Molecular weight
819.958000
Exact mass
819.403208
XLogP
4.8998
TPSA
130.2400
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
60 / 11
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
CJGXXJJNOAUSEF-MJMXDPSOSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCN5c6ccc7c(c6OC[C@@H]5C3)CN(C3CCC(=O)NC3=O)C7=O)C4)nc2)N1CC(F)F
Aliases
BDBM206000 (preferred) BDBM206000 (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:BDBM206000 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206000 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206000 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCN5c6ccc7c(c6OC[C@@H]5C3)CN(C3CCC(=O)NC3=O)C7=O)C4)nc2)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008295/BDB008295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008295/BDB008295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008295/BDB008295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008295/BDB008295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008295/BDB008295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206000 IC50 <50 nM High DOI: 10.7270/Q2QZ2GSN 2 source records