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BDBM767560

E3L040851
Internal ID: BDB040851
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040851/BDB040851.sdf
Basic Properties
Compound ID
E3L040851
Internal ID
BDB040851
Molecular formula
C25H28FN5O2
Molecular weight
449.530000
Exact mass
449.222703
XLogP
2.5411
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
GRWMOZRZBLWYRN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c(C)c(=O)[nH]c5c3)CCC4)CC2)c(F)n1
Aliases
BDBM767560 (preferred) 6-fluoro-N-methyl-5-(4-((3-methyl-2-oxo-2,4,5,6-tetrahydro-1H-benzo[de]quinoline-8-yl)methyl)piperazine-1-yl)picolinamide (source_name) BDBM767560 (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:BDBM767560 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767560 Open - 10.7270/Q22230J7
PubChem CID171544913 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c(C)c(=O)[nH]c5c3)CCC4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040851/BDB040851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040851/BDB040851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040851/BDB040851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040851/BDB040851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040851/BDB040851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767560 IC50 <1 nM Very high DOI: 10.7270/Q22230J7 1