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BDBM636727

E3L031956
Internal ID: BDB031956
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031956/BDB031956.sdf
Basic Properties
Compound ID
E3L031956
Internal ID
BDB031956
Molecular formula
C49H45ClF2N6O4
Molecular weight
855.386000
Exact mass
854.315888
XLogP
9.6147
TPSA
124.2800
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
62 / 8
Activity summary
IC50 unknown 204.00000000 nM
1 activity record(s) imported
InChIKey
KNAIHOJCNBJITI-XDRPERJMSA-N
SMILES
CC/C(=C(/c1ccc(OCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
Aliases
BDBM636727 (preferred) 4-[[3-[4-[6-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM636727 (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:BDBM636727 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636727 Open - 10.7270/Q2C82FFR
PubChem CID155285935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC/C(=C(/c1ccc(OCCCCCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031956/BDB031956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031956/BDB031956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031956/BDB031956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031956/BDB031956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031956/BDB031956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636727 IC50 204 nM Moderate DOI: 10.7270/Q2C82FFR 1