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BDBM50145100

E3L046610
Internal ID: BDB046610
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046610/BDB046610.sdf
Basic Properties
Compound ID
E3L046610
Internal ID
BDB046610
Molecular formula
C27H25FN4O
Molecular weight
440.522000
Exact mass
440.201240
XLogP
4.9567
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
LMDYVMNOLJGYBG-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCCC3)cc1)C2c1ccc(F)cc1
Aliases
BDBM50145100 (preferred) 9-(4-Fluorophenyl)-8-(4-(pyrrolidin-1-ylmethyl)phenyl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145100 (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:BDBM50145100 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145100 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136385313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCCC3)cc1)C2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046610/BDB046610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046610/BDB046610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046610/BDB046610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046610/BDB046610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046610/BDB046610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145100 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145100 EC50 23 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1