< Back to small molecule database

BDBM206764

E3L008404
Internal ID: BDB008404
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008404/BDB008404.sdf
Basic Properties
Compound ID
E3L008404
Internal ID
BDB008404
Molecular formula
C45H51F2N9O5
Molecular weight
835.957000
Exact mass
835.398122
XLogP
4.2787
TPSA
139.4700
HBA / HBD
11 / 2
Rotatable bonds
7
Heavy atoms / rings
61 / 11
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
PLUMUKVJAXKYNF-IECPXTLSSA-N
SMILES
C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc(N3CCC4(CC3)C[C@@H](CN3CCN5c6ccc7c(c6OC[C@@H]5C3)CN([C@@H]3CCC(=O)NC3=O)C7=O)CO4)nc2)N1CC(F)F
Aliases
BDBM206764 (preferred) BDBM206764 (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:BDBM206764 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206764 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206764 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(N3CCC4(CC3)C[C@@H](CN3CCN5c6ccc7c(c6OC[C@@H]5C3)CN([C@@H]3CCC(=O)NC3=O)C7=O)CO4)nc2)N1CC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008404/BDB008404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008404/BDB008404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008404/BDB008404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008404/BDB008404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008404/BDB008404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206764 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records