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BDBM193080

E3L008093
Internal ID: BDB008093
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008093/BDB008093.sdf
Basic Properties
Compound ID
E3L008093
Internal ID
BDB008093
Molecular formula
C38H44F3N9O2
Molecular weight
715.825000
Exact mass
715.357006
XLogP
4.7062
TPSA
112.7300
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
52 / 8
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
VKXBICAYRASHLV-SDYXXRSESA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(N4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5F)CC4)CC3)nc2)N1CC(F)F
Aliases
BDBM193080 (preferred) BDBM193080 (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:BDBM193080 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM193080 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM193080 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(N4CCN(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/BDB008093/BDB008093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008093/BDB008093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008093/BDB008093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008093/BDB008093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008093/BDB008093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM193080 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records