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BDBM214024

E3L008957
Internal ID: BDB008957
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008957/BDB008957.sdf
Basic Properties
Compound ID
E3L008957
Internal ID
BDB008957
Molecular formula
C16H17N3O3
Molecular weight
299.330000
Exact mass
299.126991
XLogP
1.4211
TPSA
84.9400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 396.00000000 nM
1 activity record(s) imported
InChIKey
AJMHNXKVKFAGDK-UHFFFAOYSA-N
SMILES
COC(=O)c1ncccc1Cc1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214024 (preferred) methyl 3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxylate (source_name) BDBM214024 (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:BDBM214024 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214024 Open - 10.7270/Q2BZ64XD
PubChem CID69047312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ncccc1Cc1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008957/BDB008957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008957/BDB008957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008957/BDB008957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008957/BDB008957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008957/BDB008957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214024 Ki 396 nM Moderate DOI: 10.7270/Q2BZ64XD 1