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BDBM50018756

E3L044017
Internal ID: BDB044017
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044017/BDB044017.sdf
Basic Properties
Compound ID
E3L044017
Internal ID
BDB044017
Molecular formula
C25H22FN3O2
Molecular weight
415.468000
Exact mass
415.169605
XLogP
4.0041
TPSA
54.3400
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1673.00000000 nM
1 activity record(s) imported
InChIKey
JGENBXKNWLOKRK-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)cc2c1-c1ccccc1C(=O)NC2
Aliases
BDBM50018756 (preferred) 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methyl-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one (source_name) BDBM50018756 (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:BDBM50018756 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018756 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)cc2c1-c1ccccc1C(=O)NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044017/BDB044017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044017/BDB044017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044017/BDB044017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044017/BDB044017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044017/BDB044017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018756 IC50 1673 nM Low DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1