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US20240287037, Example 23

E3L034526
Internal ID: BDB034526
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034526/BDB034526.sdf
Basic Properties
Compound ID
E3L034526
Internal ID
BDB034526
Molecular formula
C27H32N4O4
Molecular weight
476.577000
Exact mass
476.242356
XLogP
2.7633
TPSA
102.7400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
EC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
FFGHFCHCWGXTDC-LIMDNCRJSA-N
SMILES
N#CC1(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CCC1
Aliases
BDBM693809 (preferred) US20240287037, Example 23 (source_name) BDBM693809 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM693809 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM693809 Open - 10.7270/Q26W9GFG
PubChem CID166470071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034526/BDB034526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034526/BDB034526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034526/BDB034526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034526/BDB034526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034526/BDB034526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693809 EC50 28 nM High DOI: 10.7270/Q26W9GFG 1