< Back to small molecule database

BDBM97120

E3L004342
Internal ID: BDB004342
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004342/BDB004342.sdf
Basic Properties
Compound ID
E3L004342
Internal ID
BDB004342
Molecular formula
C44H50N4O5
Molecular weight
714.907000
Exact mass
714.378121
XLogP
7.0220
TPSA
103.3700
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
53 / 8
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
OMYSZRUHIMRJIW-KJSNRZPDSA-N
SMILES
COc1cc(N2CCC(CN3CCC(c4ccc(N[C@@H]5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1
Aliases
BDBM97120 (preferred) (R)-3-((4-(1-((1-(4-((3S,4R)-7-hydroxy-3-phenylchroman-4-yl)-3-methoxyphenyl)piperidin-4-yl)methyl)piperidin-4-yl)phenyl)amino)piperidine-2,6-dione (source_name) BDBM97120 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97120 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97120 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97120 Open - 10.7270/Q22F7T7F
PubChem CID177909922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(CN3CCC(c4ccc(N[C@@H]5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004342/BDB004342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004342/BDB004342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004342/BDB004342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004342/BDB004342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004342/BDB004342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97120 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records