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BDBM50593624

E3L062040
Internal ID: BDB062040
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062040/BDB062040.sdf
Basic Properties
Compound ID
E3L062040
Internal ID
BDB062040
Molecular formula
C23H26N6O
Molecular weight
402.502000
Exact mass
402.216809
XLogP
2.2683
TPSA
84.2900
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
JMPOHTPVCKISQL-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCNC43)CC2)nc1
Aliases
BDBM50593624 (preferred) 6-[4-[(5-oxo-2,3,4,4a,6,10b-hexahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM50593624 (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:BDBM50593624 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593624 Open - 10.7270/Q27H1PK7 PMID: 35306814
PubChem CID168297855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCNC43)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062040/BDB062040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062040/BDB062040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062040/BDB062040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062040/BDB062040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062040/BDB062040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50593624 IC50 2 nM Very high DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1