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US20240246935, Example 96

E3L034233
Internal ID: BDB034233
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034233/BDB034233.sdf
Basic Properties
Compound ID
E3L034233
Internal ID
BDB034233
Molecular formula
C29H33N3O4
Molecular weight
487.600000
Exact mass
487.247107
XLogP
3.4111
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
EC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
NECVJOWEYYAELX-PFIFLBKHSA-N
SMILES
CC1(c2ccccc2)CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
Aliases
BDBM686517 (preferred) US20240246935, Example 96 (source_name) BDBM686517 (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:BDBM686517 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686517 Open - 10.7270/Q2V410J9
PubChem CID169030274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccccc2)CN([C@H]2CCCC[C@@H]2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034233/BDB034233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034233/BDB034233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034233/BDB034233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034233/BDB034233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034233/BDB034233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686517 EC50 42 nM High DOI: 10.7270/Q2V410J9 1