< Back to small molecule database

BDBM708523

E3L035241
Internal ID: BDB035241
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035241/BDB035241.sdf
Basic Properties
Compound ID
E3L035241
Internal ID
BDB035241
Molecular formula
C33H41N5O3
Molecular weight
555.723000
Exact mass
555.320940
XLogP
3.2582
TPSA
87.5400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
YIIBORCYLCLGET-UHFFFAOYSA-N
SMILES
Cc1nc2cccc(C#CCN3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)c2c(=O)n1C1CCC(=O)NC1=O
Aliases
BDBM708523 (preferred) 3-(5-(3-(4-(2-((1s,3s)-adamantan-1-yl) ethyl)piperazin-1-yl)prop-1-yn-1-yl)-2-methyl-4-oxoquinazolin-3(4H)-yl)piperidine-2,6-dione (source_name) BDBM708523 (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:BDBM708523 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708523 Open - 10.7270/Q23201CK
PubChem CID169093707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cccc(C#CCN3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)c2c(=O)n1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035241/BDB035241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035241/BDB035241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035241/BDB035241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035241/BDB035241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035241/BDB035241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708523 IC50 1000 nM Moderate DOI: 10.7270/Q23201CK 1