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BDBM206019

E3L008314
Internal ID: BDB008314
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008314/BDB008314.sdf
Basic Properties
Compound ID
E3L008314
Internal ID
BDB008314
Molecular formula
C45H50F2N8O4
Molecular weight
804.943000
Exact mass
804.392309
XLogP
5.6006
TPSA
134.8400
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
59 / 10
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
QEDOMBSYBFJQCW-GMMWTXKWSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc([C@H]3CC[C@H](C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)CC3)nc2)N1CC(F)F
Aliases
BDBM206019 (preferred) BDBM206019 (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:BDBM206019 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206019 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206019 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([C@H]3CC[C@H](C(=O)N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)CC4)CC3)nc2)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008314/BDB008314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008314/BDB008314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008314/BDB008314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008314/BDB008314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008314/BDB008314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206019 IC50 <50 nM High DOI: 10.7270/Q2QZ2GSN 2 source records