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BDBM214015

E3L008948
Internal ID: BDB008948
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008948/BDB008948.sdf
Basic Properties
Compound ID
E3L008948
Internal ID
BDB008948
Molecular formula
C18H22N4O2
Molecular weight
326.400000
Exact mass
326.174276
XLogP
1.7727
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 473.00000000 nM
1 activity record(s) imported
InChIKey
IULHFCFNOCKJGR-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1
Aliases
BDBM214015 (preferred) 4-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-N-propan-2-ylpyridine-2-carboxamide (source_name) BDBM214015 (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:BDBM214015 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214015 Open - 10.7270/Q2BZ64XD
PubChem CID69047860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008948/BDB008948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008948/BDB008948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008948/BDB008948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008948/BDB008948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008948/BDB008948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214015 Ki 473 nM Moderate DOI: 10.7270/Q2BZ64XD 1