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BDBM130164

E3L005620
Internal ID: BDB005620
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005620/BDB005620.sdf
Basic Properties
Compound ID
E3L005620
Internal ID
BDB005620
Molecular formula
C18H21N3O2
Molecular weight
311.385000
Exact mass
311.163377
XLogP
2.2666
TPSA
57.3600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
ZCWBTROVUPFQBK-UHFFFAOYSA-N
SMILES
COc1cc(CN2CC=CC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM130164 (preferred) 8-(2,5-dihydropyrrol-1-ylmethyl)-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130164 (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:BDBM130164 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130164 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CC=CC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005620/BDB005620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005620/BDB005620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005620/BDB005620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005620/BDB005620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005620/BDB005620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130164 IC50 60 nM High DOI: 10.7270/Q2SQ8Z3Z 1