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BDBM97115

E3L004337
Internal ID: BDB004337
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004337/BDB004337.sdf
Basic Properties
Compound ID
E3L004337
Internal ID
BDB004337
Molecular formula
C45H50N6O6
Molecular weight
770.931000
Exact mass
770.379183
XLogP
4.8280
TPSA
136.5700
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
57 / 9
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
ZGGLXGNUSDKTMR-RFEQVNLESA-N
SMILES
O=C1CC[C@@H](NC(=O)c2ccc(N3CCN(CC4COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8OC[C@H]7c7ccccc7)cc6)CC5)C4)CC3)cn2)C(=O)N1
Aliases
BDBM97115 (preferred) N-((R)-2,6-dioxopiperidin-3-yl)-5-(4-((8-(4-((3R,4S)-7-hydroxy-3-phenylchroman-4-yl)phenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl)methyl)piperazin-1-yl)picolinamide (source_name) BDBM97115 (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:BDBM97115 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97115 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97115 Open - 10.7270/Q22F7T7F
PubChem CID177910085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](NC(=O)c2ccc(N3CCN(CC4COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8OC[C@H]7c7ccccc7)cc6)CC5)C4)CC3)cn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004337/BDB004337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004337/BDB004337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004337/BDB004337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004337/BDB004337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004337/BDB004337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97115 IC50 >5000 nM Low DOI: 10.7270/Q22F7T7F 2 source records