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BDBM213926

E3L008865
Internal ID: BDB008865
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008865/BDB008865.sdf
Basic Properties
Compound ID
E3L008865
Internal ID
BDB008865
Molecular formula
C22H28N4O2
Molecular weight
380.492000
Exact mass
380.221226
XLogP
2.0172
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
AFVFKFRWYYPJPK-UHFFFAOYSA-N
SMILES
CN1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1
Aliases
BDBM213926 (preferred) 4-[[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213926 (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:BDBM213926 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213926 Open - 10.7270/Q2BZ64XD
PubChem CID59830122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008865/BDB008865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008865/BDB008865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008865/BDB008865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008865/BDB008865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008865/BDB008865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213926 Ki 10 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records