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US20240207267, Example 2

E3L034088
Internal ID: BDB034088
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034088/BDB034088.sdf
Basic Properties
Compound ID
E3L034088
Internal ID
BDB034088
Molecular formula
C15H15F2NO3
Molecular weight
295.285000
Exact mass
295.102000
XLogP
2.4922
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 406.00000000 nM
2 activity record(s) imported
InChIKey
LGMZBMPWPSWOCK-PORFMDCZSA-N
SMILES
CCO/C=C/c1cc(F)c([C@@H]2CCC(=O)NC2=O)c(F)c1
Aliases
BDBM682235 (preferred) US20240207267, Example 2 (source_name) BDBM682235 (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:BDBM682235 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM682235 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682235 Open - 10.7270/Q2154NBH
PubChem CID167264505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO/C=C/c1cc(F)c([C@@H]2CCC(=O)NC2=O)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034088/BDB034088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034088/BDB034088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034088/BDB034088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034088/BDB034088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034088/BDB034088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM682235 IC50 406 nM Moderate DOI: 10.7270/Q2154NBH 2 source records