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BDBM206052

E3L008340
Internal ID: BDB008340
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008340/BDB008340.sdf
Basic Properties
Compound ID
E3L008340
Internal ID
BDB008340
Molecular formula
C43H50F2N8O5
Molecular weight
796.920000
Exact mass
796.387223
XLogP
4.5072
TPSA
135.3700
HBA / HBD
10 / 3
Rotatable bonds
9
Heavy atoms / rings
58 / 9
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
VPOZGRAOIJNXPP-OOZCVECZSA-N
SMILES
COc1cc(N2CCC(CN3CCN4c5ccc(C(=O)NC6CCC(=O)NC6=O)nc5OC[C@H]4C3)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
Aliases
BDBM206052 (preferred) BDBM206052 (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:BDBM206052 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206052 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206052 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCN4c5ccc(C(=O)NC6CCC(=O)NC6=O)nc5OC[C@H]4C3)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/BDB008340/BDB008340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008340/BDB008340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008340/BDB008340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008340/BDB008340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008340/BDB008340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206052 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records