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BDBM206056

E3L008344
Internal ID: BDB008344
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008344/BDB008344.sdf
Basic Properties
Compound ID
E3L008344
Internal ID
BDB008344
Molecular formula
C42H50F2N8O4
Molecular weight
768.910000
Exact mass
768.392309
XLogP
4.7462
TPSA
126.1400
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
56 / 8
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
OYMOSSFRFJBEGC-BIJHJSMCSA-N
SMILES
COc1cc(N2CCC(CN3CCN(c4ccc(C(=O)N[C@H]5CCC(=O)NC5=O)nc4)CC3)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
Aliases
BDBM206056 (preferred) BDBM206056 (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:BDBM206056 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206056 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206056 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCN(c4ccc(C(=O)N[C@H]5CCC(=O)NC5=O)nc4)CC3)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008344/BDB008344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008344/BDB008344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008344/BDB008344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008344/BDB008344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008344/BDB008344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206056 IC50 >5000 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records