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US10849982, Compd # 41

E3L020218
Internal ID: BDB020218
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020218/BDB020218.sdf
Basic Properties
Compound ID
E3L020218
Internal ID
BDB020218
Molecular formula
C14H14N2O3
Molecular weight
258.277000
Exact mass
258.100442
XLogP
0.7924
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
SBBQGYQKEMGQAB-UHFFFAOYSA-N
SMILES
CN1Cc2ccc(C3CCC(=O)NC3=O)cc2C1=O
Aliases
BDBM475130 (preferred) US10849982, Compd # 41 (source_name) BDBM475130 (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:BDBM475130 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475130 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475130 Open - 10.7270/Q2P84FZ1
PubChem CID132117689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2ccc(C3CCC(=O)NC3=O)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020218/BDB020218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020218/BDB020218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020218/BDB020218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020218/BDB020218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020218/BDB020218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475130 Kd 30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records