< Back to small molecule database

BDBM773604

E3L041361
Internal ID: BDB041361
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB041361/BDB041361.sdf
Basic Properties
Compound ID
E3L041361
Internal ID
BDB041361
Molecular formula
C25H23F2N5O2
Molecular weight
468.518509
Exact mass
468.213365
XLogP
2.8424
TPSA
78.4300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
IPZGKRXJOYMDKP-BNZCHREDSA-N
SMILES
[2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(C([2H])([2H])c3ccc4c(c3F)CC(=O)c3cccnc3-4)CC2)c(F)n1
Aliases
BDBM773604 (preferred) 5-[4-[dideuterio-(7-fluoro-5-oxo-6H-benzo[h]quinolin-8-yl)methyl]piperazin-1-yl]-6-fluoro-N-(trideuteriomethyl)pyridine-2-carboxamide (source_name) BDBM773604 (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:BDBM773604 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773604 Open - 10.7270/Q2D223FV
PubChem CID177859247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])NC(=O)c1ccc(N2CCN(C([2H])([2H])c3ccc4c(c3F)CC(=O)c3cccnc3-4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041361/BDB041361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041361/BDB041361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041361/BDB041361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041361/BDB041361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041361/BDB041361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM773604 IC50 6 nM Very high DOI: 10.7270/Q2D223FV 1