< Back to small molecule database

BDBM511594

E3L021093
Internal ID: BDB021093
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021093/BDB021093.sdf
Basic Properties
Compound ID
E3L021093
Internal ID
BDB021093
Molecular formula
C41H47N9O9
Molecular weight
809.881000
Exact mass
809.349674
XLogP
2.8392
TPSA
221.5700
HBA / HBD
13 / 4
Rotatable bonds
15
Heavy atoms / rings
59 / 7
Activity summary
IC50 unknown 7.30000000 nM
4 activity record(s) imported
InChIKey
IMDNKQXWGGVELD-QXPUDEPPSA-N
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1
Aliases
BDBM511594 (preferred) BDBM511594 (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:BDBM511594 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511594 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511594 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3OC)nc2N1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021093/BDB021093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021093/BDB021093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021093/BDB021093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021093/BDB021093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021093/BDB021093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511594 IC50 7.3 nM Very high DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511594 IC50 134 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records