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BDBM193084

E3L008096
Internal ID: BDB008096
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008096/BDB008096.sdf
Basic Properties
Compound ID
E3L008096
Internal ID
BDB008096
Molecular formula
C42H45F2N9O4
Molecular weight
777.877000
Exact mass
777.356257
XLogP
3.5854
TPSA
130.2400
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
57 / 11
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
XWLHEKLYOZIHSW-BDYXAUMISA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3C[C@@H]4[C@@H](CN5CCN6c7cc8c(cc7OC[C@@H]6C5)C(=O)N(C5CCC(=O)NC5=O)C8)[C@@H]4C3)nc2)N1CC(F)F
Aliases
BDBM193084 (preferred) BDBM193084 (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:BDBM193084 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM193084 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM193084 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(N3C[C@@H]4[C@@H](CN5CCN6c7cc8c(cc7OC[C@@H]6C5)C(=O)N(C5CCC(=O)NC5=O)C8)[C@@H]4C3)nc2)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008096/BDB008096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008096/BDB008096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008096/BDB008096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008096/BDB008096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008096/BDB008096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM193084 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records