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BDBM96993

E3L004220
Internal ID: BDB004220
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004220/BDB004220.sdf
Basic Properties
Compound ID
E3L004220
Internal ID
BDB004220
Molecular formula
C46H49N5O7
Molecular weight
783.926000
Exact mass
783.363199
XLogP
5.2695
TPSA
124.1200
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
58 / 10
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
OTLGVHCCZYBXFT-HSKPUCRNSA-N
SMILES
COc1cccc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)CC3)cc2)c1
Aliases
BDBM96993 (preferred) BDBM96993 (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:BDBM96993 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96993 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96993 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc([C@@H]2COc3cc(O)ccc3[C@@H]2c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)CC3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004220/BDB004220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004220/BDB004220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004220/BDB004220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004220/BDB004220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004220/BDB004220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96993 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records