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BDBM708491

E3L035209
Internal ID: BDB035209
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035209/BDB035209.sdf
Basic Properties
Compound ID
E3L035209
Internal ID
BDB035209
Molecular formula
C27H35N5O3
Molecular weight
477.609000
Exact mass
477.273990
XLogP
2.2320
TPSA
87.5400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
RKROHFOPAOBOOC-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(C#CCCCCCCN3CCN(C)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708491 (preferred) 3-(2-methyl-5-(8-(4-methylpiperazin-1-yl)oct-1-yn-1-yl)-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708491 (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:BDBM708491 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708491 Open - 10.7270/Q23201CK
PubChem CID169093672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(C#CCCCCCCN3CCN(C)CC3)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035209/BDB035209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035209/BDB035209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035209/BDB035209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035209/BDB035209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035209/BDB035209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708491 IC50 2800 nM Low DOI: 10.7270/Q23201CK 1