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BDBM50089862

E3L045558
Internal ID: BDB045558
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045558/BDB045558.sdf
Basic Properties
Compound ID
E3L045558
Internal ID
BDB045558
Molecular formula
C26H27N5O7
Molecular weight
521.530000
Exact mass
521.191048
XLogP
0.6017
TPSA
177.0000
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
YFRJWFALOKTWJY-PKDNWHCCSA-N
SMILES
COc1ccc2c(c1)C(CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O
Aliases
BDBM50089862 (preferred) N-[(2S)-3-amino-2-[[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]amino]-3-oxopropyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide (source_name) BDBM50089862 (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:BDBM50089862 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50089862 Open - 10.1021/acs.jmedchem.5b00432 PMID: 26061013
PubChem CID122177963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045558/BDB045558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045558/BDB045558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045558/BDB045558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045558/BDB045558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045558/BDB045558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50089862 IC50 28 nM High DOI: 10.1021/acs.jmedchem.5b00432
PMID: 26061013 		2 source records