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US10849982, Compd # 46

E3L020222
Internal ID: BDB020222
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020222/BDB020222.sdf
Basic Properties
Compound ID
E3L020222
Internal ID
BDB020222
Molecular formula
C15H15N3O2
Molecular weight
269.304000
Exact mass
269.116427
XLogP
1.7009
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
APOALQRPCDUEII-UHFFFAOYSA-N
SMILES
Cc1nc(C2CCC(=O)NC2=O)cn1-c1ccccc1
Aliases
BDBM475134 (preferred) US10849982, Compd # 46 (source_name) BDBM475134 (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:BDBM475134 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475134 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475134 Open - 10.7270/Q2P84FZ1
PubChem CID132117833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C2CCC(=O)NC2=O)cn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020222/BDB020222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020222/BDB020222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020222/BDB020222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020222/BDB020222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020222/BDB020222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475134 Kd 30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records