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BDBM214624

E3L009516
Internal ID: BDB009516
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009516/BDB009516.sdf
Basic Properties
Compound ID
E3L009516
Internal ID
BDB009516
Molecular formula
C29H29FN6O3
Molecular weight
528.588000
Exact mass
528.228517
XLogP
3.1615
TPSA
115.0500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
Ki unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
WHJNSCJCXVGDGX-UHFFFAOYSA-N
SMILES
Cc1nc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5CCCC6)ccc4F)CC3)ccc2[nH]1
Aliases
BDBM214624 (preferred) 4-[[4-fluoro-3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214624 (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:BDBM214624 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214624 Open - 10.7270/Q2BZ64XD
PubChem CID69321898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(C(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6c5CCCC6)ccc4F)CC3)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009516/BDB009516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009516/BDB009516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009516/BDB009516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009516/BDB009516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009516/BDB009516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214624 Ki 0.6 nM Very high DOI: 10.7270/Q2BZ64XD 1