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US10849982, Compd # 21

E3L020199
Internal ID: BDB020199
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020199/BDB020199.sdf
Basic Properties
Compound ID
E3L020199
Internal ID
BDB020199
Molecular formula
C13H13FN2O3
Molecular weight
264.256000
Exact mass
264.091020
XLogP
0.8413
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
NSTCMVVACIYFKC-UHFFFAOYSA-N
SMILES
CN(C(=O)C1CCC(=O)NC1=O)c1ccccc1F
Aliases
BDBM475110 (preferred) US10849982, Compd # 21 (source_name) BDBM475110 (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:BDBM475110 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475110 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475110 Open - 10.7270/Q2P84FZ1
PubChem CID138460762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)C1CCC(=O)NC1=O)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020199/BDB020199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020199/BDB020199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020199/BDB020199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020199/BDB020199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020199/BDB020199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475110 Kd 75000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records