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BDBM301934

E3L013381
Internal ID: BDB013381
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013381/BDB013381.sdf
Basic Properties
Compound ID
E3L013381
Internal ID
BDB013381
Molecular formula
C22H19Cl2N3O
Molecular weight
412.320000
Exact mass
411.090518
XLogP
5.1327
TPSA
69.5400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
UHBZXJKZJXSEBM-UHFFFAOYSA-N
SMILES
CC(C#N)(Cc1cc(Cl)nc(Cl)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
Aliases
BDBM301934 (preferred) 3-(2,6-dichloro-4-pyridinyl)-2-methyl-2-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)propanenitrile (source_name) BDBM301934 (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:BDBM301934 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301934 Open - 10.7270/Q2M90BQV
PubChem CID58487685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C#N)(Cc1cc(Cl)nc(Cl)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013381/BDB013381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013381/BDB013381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013381/BDB013381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013381/BDB013381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013381/BDB013381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301934 IC50 63 nM High DOI: 10.7270/Q2M90BQV 1