< Back to small molecule database

SK-575-Neg

E3L060449
Internal ID: BDB060449
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060449/BDB060449.sdf
Basic Properties
Compound ID
E3L060449
Internal ID
BDB060449
Molecular formula
C48H55FN8O8
Molecular weight
891.014000
Exact mass
890.412689
XLogP
4.8101
TPSA
202.2600
HBA / HBD
10 / 3
Rotatable bonds
19
Heavy atoms / rings
65 / 7
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
BFHBWQUTCXAXMP-UHFFFAOYSA-N
SMILES
CN1C(=O)CCC(N2C(=O)c3cccc(NCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C1=O
Aliases
BDBM50553814 (preferred) SK-575-Neg (source_name) BDBM50553814 (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:BDBM50553814 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553814 Open - 10.1021/acs.jmedchem.0c00821 PMID: 32924477
PubChem CID162672785 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCC(N2C(=O)c3cccc(NCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060449/BDB060449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060449/BDB060449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060449/BDB060449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060449/BDB060449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060449/BDB060449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50553814 IC50 2.6 nM Very high DOI: 10.1021/acs.jmedchem.0c00821
PMID: 32924477 		1