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BDBM419731

E3L017611
Internal ID: BDB017611
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017611/BDB017611.sdf
Basic Properties
Compound ID
E3L017611
Internal ID
BDB017611
Molecular formula
C27H30FN5O2
Molecular weight
475.568000
Exact mass
475.238353
XLogP
3.2397
TPSA
80.4700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 3.04000000 nM
1 activity record(s) imported
InChIKey
IXNZYKNOAINDTN-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)c(F)c1
Aliases
BDBM419731 (preferred) N-cyclopropyl-3-fluoro-4-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide (source_name) BDBM419731 (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:BDBM419731 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419731 Open - 10.7270/Q2736T8M
PubChem CID124134737 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)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017611/BDB017611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017611/BDB017611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017611/BDB017611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017611/BDB017611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017611/BDB017611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419731 IC50 3.04 nM Very high DOI: 10.7270/Q2736T8M 1