< Back to small molecule database

US10849982, Compd # 48

E3L020224
Internal ID: BDB020224
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020224/BDB020224.sdf
Basic Properties
Compound ID
E3L020224
Internal ID
BDB020224
Molecular formula
C13H12N2O2S
Molecular weight
260.318000
Exact mass
260.061949
XLogP
2.1249
TPSA
59.0600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
GBMJQYZCVYJRJR-UHFFFAOYSA-N
SMILES
Cc1nc2cc(C3CCC(=O)NC3=O)ccc2s1
Aliases
BDBM475136 (preferred) US10849982, Compd # 48 (source_name) BDBM475136 (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:BDBM475136 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475136 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475136 Open - 10.7270/Q2P84FZ1
PubChem CID132117865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(C3CCC(=O)NC3=O)ccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020224/BDB020224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020224/BDB020224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020224/BDB020224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020224/BDB020224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020224/BDB020224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475136 Kd <10000 nM Uncertain DOI: 10.7270/Q2P84FZ1 2 source records