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BDBM97112

E3L004334
Internal ID: BDB004334
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004334/BDB004334.sdf
Basic Properties
Compound ID
E3L004334
Internal ID
BDB004334
Molecular formula
C46H52N4O4
Molecular weight
724.946000
Exact mass
724.398856
XLogP
7.7936
TPSA
94.1400
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
54 / 9
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
FXZDRKDLUPUSJF-DFFQZVHSSA-N
SMILES
O=C1CC[C@@H](Nc2ccc(C3CCN(CC4CCC5(CC4)CN(c4ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc4)C5)CC3)cc2)C(=O)N1
Aliases
BDBM97112 (preferred) (R)-3-((4-(1-((2-(4-((3S,4R)-7-hydroxy-3-phenylchroman-4-yl)phenyl)-2-azaspiro[3.5]nonan-7-yl)methyl)piperidin-4-yl)phenyl)amino)piperidine-2,6-dione (source_name) BDBM97112 (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:BDBM97112 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97112 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97112 Open - 10.7270/Q22F7T7F
PubChem CID177910049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](Nc2ccc(C3CCN(CC4CCC5(CC4)CN(c4ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc4)C5)CC3)cc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004334/BDB004334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004334/BDB004334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004334/BDB004334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004334/BDB004334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004334/BDB004334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97112 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records