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US20240207267, Example 7

E3L034091
Internal ID: BDB034091
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034091/BDB034091.sdf
Basic Properties
Compound ID
E3L034091
Internal ID
BDB034091
Molecular formula
C16H18F2N2O3
Molecular weight
324.327000
Exact mass
324.128549
XLogP
1.3036
TPSA
69.6400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
MWJKFQNOTIMGAR-MWLCHTKSSA-N
SMILES
O=C1CC[C@H](c2c(F)cc(N3CC[C@@H](CO)C3)cc2F)C(=O)N1
Aliases
BDBM682238 (preferred) US20240207267, Example 7 (source_name) BDBM682238 (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:BDBM682238 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM682238 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682238 Open - 10.7270/Q2154NBH
PubChem CID167264507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](c2c(F)cc(N3CC[C@@H](CO)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034091/BDB034091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034091/BDB034091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034091/BDB034091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034091/BDB034091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034091/BDB034091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM682238 IC50 22 nM High DOI: 10.7270/Q2154NBH 2 source records