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BDBM757025

E3L039659
Internal ID: BDB039659
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039659/BDB039659.sdf
Basic Properties
Compound ID
E3L039659
Internal ID
BDB039659
Molecular formula
C39H41N9O6
Molecular weight
731.814000
Exact mass
731.317980
XLogP
2.0027
TPSA
181.0100
HBA / HBD
11 / 3
Rotatable bonds
8
Heavy atoms / rings
54 / 8
Activity summary
IC50 unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
YUBJOUADCHZSHS-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM757025 (preferred) BDBM757025 (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:BDBM757025 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757025 Open - 10.7270/Q20V8JHM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039659/BDB039659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039659/BDB039659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039659/BDB039659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039659/BDB039659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039659/BDB039659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757025 IC50 0.32 nM Very high DOI: 10.7270/Q20V8JHM 1