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BDBM206041

E3L008334
Internal ID: BDB008334
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008334/BDB008334.sdf
Basic Properties
Compound ID
E3L008334
Internal ID
BDB008334
Molecular formula
C45H51F2N7O5
Molecular weight
807.943000
Exact mass
807.391974
XLogP
5.3382
TPSA
113.6900
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
59 / 10
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
WJHSKRHFCXEXIR-NEOCNPILSA-N
SMILES
COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@H]3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
Aliases
BDBM206041 (preferred) BDBM206041 (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:BDBM206041 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206041 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206041 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@H]3CCC(=O)NC3=O)C6=O)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/BDB008334/BDB008334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008334/BDB008334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008334/BDB008334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008334/BDB008334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008334/BDB008334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206041 IC50 >5000 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records