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BDBM193083

E3L008095
Internal ID: BDB008095
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008095/BDB008095.sdf
Basic Properties
Compound ID
E3L008095
Internal ID
BDB008095
Molecular formula
C39H45F3N8O2
Molecular weight
714.837000
Exact mass
714.361757
XLogP
5.7636
TPSA
109.4900
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
52 / 8
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
MHLAGDGKSQVFQO-UXLHZAISSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(N4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)nc2)N1CC(F)F
Aliases
BDBM193083 (preferred) BDBM193083 (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:BDBM193083 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM193083 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM193083 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(N3CCC(N4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)nc2)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008095/BDB008095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008095/BDB008095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008095/BDB008095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008095/BDB008095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008095/BDB008095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM193083 IC50 275 nM Moderate DOI: 10.7270/Q2QZ2GSN 2 source records