< Back to small molecule database

BDBM419759

E3L017639
Internal ID: BDB017639
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017639/BDB017639.sdf
Basic Properties
Compound ID
E3L017639
Internal ID
BDB017639
Molecular formula
C26H30N6O2
Molecular weight
458.566000
Exact mass
458.243024
XLogP
2.4956
TPSA
93.3600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 7.38000000 nM
1 activity record(s) imported
InChIKey
QWQRHMZFZSWUOD-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)nc1
Aliases
BDBM419759 (preferred) N-cyclopropyl-6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carboxamide (source_name) BDBM419759 (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:BDBM419759 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419759 Open - 10.7270/Q2736T8M
PubChem CID124134873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017639/BDB017639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017639/BDB017639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017639/BDB017639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017639/BDB017639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017639/BDB017639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419759 IC50 7.38 nM Very high DOI: 10.7270/Q2736T8M 1