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BDBM206030

E3L008325
Internal ID: BDB008325
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008325/BDB008325.sdf
Basic Properties
Compound ID
E3L008325
Internal ID
BDB008325
Molecular formula
C44H50F2N8O5
Molecular weight
808.931000
Exact mass
808.387223
XLogP
4.3251
TPSA
147.2300
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
59 / 10
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
RNFIEXJKUWCZCC-CHVIFGTFSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCC5(CC4)COc4cc6c(cc45)CN(C4CCC(=O)NC4=O)C6=O)CC3)nc2)N1CC(F)(F)CO
Aliases
BDBM206030 (preferred) BDBM206030 (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:BDBM206030 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206030 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206030 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(CN4CCC5(CC4)COc4cc6c(cc45)CN(C4CCC(=O)NC4=O)C6=O)CC3)nc2)N1CC(F)(F)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008325/BDB008325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008325/BDB008325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008325/BDB008325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008325/BDB008325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008325/BDB008325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206030 IC50 275 nM Moderate DOI: 10.7270/Q2QZ2GSN 2 source records