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BDBM96999

E3L004226
Internal ID: BDB004226
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004226/BDB004226.sdf
Basic Properties
Compound ID
E3L004226
Internal ID
BDB004226
Molecular formula
C42H46FN5O4
Molecular weight
703.859000
Exact mass
703.353383
XLogP
6.0951
TPSA
97.3800
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
52 / 8
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
JSPQHEGDRJAZKU-CXTGPZRRSA-N
SMILES
O=C1CCC(Nc2ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)CC3)c(F)c2)C(=O)N1
Aliases
BDBM96999 (preferred) 3-((3-fluoro-4-(4-((1-(4-((3S,4R)-7-hydroxy-3-phenylchroman-4-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)phenyl)amino)piperidine-2,6-dione (source_name) BDBM96999 (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:BDBM96999 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96999 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96999 Open - 10.7270/Q22F7T7F
PubChem CID170728643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccc(N3CCN(CC4CCN(c5ccc([C@@H]6c7ccc(O)cc7OC[C@@H]6c6ccccc6)cc5)CC4)CC3)c(F)c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004226/BDB004226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004226/BDB004226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004226/BDB004226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004226/BDB004226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004226/BDB004226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96999 IC50 2750 nM Low DOI: 10.7270/Q22F7T7F 2 source records