< Back to small molecule database

BDBM419682

E3L017562
Internal ID: BDB017562
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017562/BDB017562.sdf
Basic Properties
Compound ID
E3L017562
Internal ID
BDB017562
Molecular formula
C27H32N6O2
Molecular weight
472.593000
Exact mass
472.258674
XLogP
2.8040
TPSA
93.3600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
TXEURJXGVKZFFF-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cn3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
Aliases
BDBM419682 (preferred) N-cyclopropyl-6-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carboxamide (source_name) BDBM419682 (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:BDBM419682 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419682 Open - 10.7270/Q2736T8M
PubChem CID134595851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cn3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017562/BDB017562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017562/BDB017562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017562/BDB017562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017562/BDB017562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017562/BDB017562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419682 IC50 23 nM High DOI: 10.7270/Q2736T8M 1