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BDBM96994

E3L004221
Internal ID: BDB004221
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004221/BDB004221.sdf
Basic Properties
Compound ID
E3L004221
Internal ID
BDB004221
Molecular formula
C47H52N6O4
Molecular weight
764.971000
Exact mass
764.405004
XLogP
7.1549
TPSA
103.1700
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
57 / 10
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
BEBXTZTZHAHQSO-OJXSZKPQSA-N
SMILES
Cc1nn(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)C4)CC3)cc12
Aliases
BDBM96994 (preferred) 3-(5-(4-((7-(4-((3S,4R)-7-hydroxy-3-phenylchroman-4-yl)phenyl)-7-azaspiro[3.5]nonan-2-yl)methyl)piperazin-1-yl)-3-methyl-1H-indazol-1-yl)piperidine-2,6-dione (source_name) BDBM96994 (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:BDBM96994 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96994 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96994 Open - 10.7270/Q22F7T7F
PubChem CID170728350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)C4)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004221/BDB004221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004221/BDB004221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004221/BDB004221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004221/BDB004221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004221/BDB004221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96994 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records