< Back to small molecule database

US11802131, Example 42

E3L031604
Internal ID: BDB031604
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031604/BDB031604.sdf
Basic Properties
Compound ID
E3L031604
Internal ID
BDB031604
Molecular formula
C16H15N3O5
Molecular weight
329.312000
Exact mass
329.101171
XLogP
0.4895
TPSA
117.3600
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
FNCUEVKJDKUOIQ-NSHDSACASA-N
SMILES
COC(=O)c1ccc2c(C(=O)N[C@H]3CCC(=O)NC3=O)c[nH]c2c1
Aliases
BDBM631115 (preferred) US11802131, Example 42 (source_name) BDBM631115 (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:BDBM631115 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631115 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631115 Open - 10.7270/Q20869GN
PubChem CID137533602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2c(C(=O)N[C@H]3CCC(=O)NC3=O)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031604/BDB031604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031604/BDB031604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031604/BDB031604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031604/BDB031604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031604/BDB031604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631115 Kd 18 nM High DOI: 10.7270/Q20869GN 2 source records