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EGFR/PARP degrader DP-C-1

E3L061427
Internal ID: BDB061427
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061427/BDB061427.sdf
Basic Properties
Compound ID
E3L061427
Internal ID
BDB061427
Molecular formula
C66H59ClF2N14O12
Molecular weight
1313.733000
Exact mass
1312.409347
XLogP
5.9322
TPSA
316.4900
HBA / HBD
19 / 5
Rotatable bonds
24
Heavy atoms / rings
95 / 12
Activity summary
Kd unknown 7890.00000000 nM
1 activity record(s) imported
InChIKey
YLQNJLNLUAYSBN-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50582623 (preferred) EGFR/PARP degrader DP-C-1 (source_name) BDBM50582623 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50582623 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582623 Open - 10.1021/acs.jmedchem.1c00649 PMID: 34038131
PubChem CID166629002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061427/BDB061427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061427/BDB061427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061427/BDB061427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061427/BDB061427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061427/BDB061427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50582623 Kd 7890 nM Low DOI: 10.1021/acs.jmedchem.1c00649
PMID: 34038131 		1