< Back to small molecule database

BDBM97124

E3L004346
Internal ID: BDB004346
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004346/BDB004346.sdf
Basic Properties
Compound ID
E3L004346
Internal ID
BDB004346
Molecular formula
C49H52N4O6
Molecular weight
792.977000
Exact mass
792.388685
XLogP
6.8841
TPSA
111.6500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
59 / 11
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
BPZMDXPICADHQA-WXDPHDKQSA-N
SMILES
O=C1CC[C@@H](N2Cc3c(ccc4c3OCC43CCN(CC4CCC5(CC4)CN(c4ccc([C@H]6c7ccc(O)cc7OC[C@H]6c6ccccc6)cc4)C5)CC3)C2=O)C(=O)N1
Aliases
BDBM97124 (preferred) BDBM97124 (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:BDBM97124 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97124 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97124 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](N2Cc3c(ccc4c3OCC43CCN(CC4CCC5(CC4)CN(c4ccc([C@H]6c7ccc(O)cc7OC[C@H]6c6ccccc6)cc4)C5)CC3)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004346/BDB004346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004346/BDB004346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004346/BDB004346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004346/BDB004346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004346/BDB004346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97124 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records