< Back to small molecule database

BDBM97135

E3L004357
Internal ID: BDB004357
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004357/BDB004357.sdf
Basic Properties
Compound ID
E3L004357
Internal ID
BDB004357
Molecular formula
C46H51FN4O5
Molecular weight
758.935000
Exact mass
758.384349
XLogP
7.3116
TPSA
103.3700
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
56 / 9
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
SCTCXOJSOHBDIH-NBZVTWQQSA-N
SMILES
O=C1CC[C@@H](Nc2ccc(C3CCN(C[C@@H]4COC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)C4)CC3)c(F)c2)C(=O)N1
Aliases
BDBM97135 (preferred) 7-Hydroxy-3-phenylchroman-4-yl)phenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl)methyl)piperidin-4-yl)phenyl)amino)piperidine-2,6-dione (source_name) BDBM97135 (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:BDBM97135 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97135 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97135 Open - 10.7270/Q22F7T7F
PubChem CID178289736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](Nc2ccc(C3CCN(C[C@@H]4COC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)C4)CC3)c(F)c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004357/BDB004357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004357/BDB004357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004357/BDB004357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004357/BDB004357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004357/BDB004357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97135 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records