< Back to small molecule database

US20240287037, Example 16

E3L034520
Internal ID: BDB034520
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034520/BDB034520.sdf
Basic Properties
Compound ID
E3L034520
Internal ID
BDB034520
Molecular formula
C31H43N3O5
Molecular weight
537.701000
Exact mass
537.320271
XLogP
4.0532
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
EC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
HFUGRJUNEDDDST-OCONFHSYSA-N
SMILES
CC(C)OC1CCC(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1
Aliases
BDBM693802 (preferred) US20240287037, Example 16 (source_name) BDBM693802 (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:BDBM693802 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM693802 Open - 10.7270/Q26W9GFG
PubChem CID166470074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC1CCC(C2CN([C@H]3CCCC[C@@H]3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034520/BDB034520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034520/BDB034520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034520/BDB034520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034520/BDB034520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034520/BDB034520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693802 EC50 2 nM Very high DOI: 10.7270/Q26W9GFG 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693802 EC50 1 nM Very high DOI: 10.7270/Q26W9GFG 1