< Back to small molecule database

BDBM636731

E3L031960
Internal ID: BDB031960
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031960/BDB031960.sdf
Basic Properties
Compound ID
E3L031960
Internal ID
BDB031960
Molecular formula
C48H43ClF2N6O5
Molecular weight
857.358000
Exact mass
856.295153
XLogP
8.4610
TPSA
133.5100
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
62 / 8
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
PPLKPFGRKQMGRE-YSYMSCJYSA-N
SMILES
CC/C(=C(/c1ccc(OCCCOCC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
Aliases
BDBM636731 (preferred) BDBM636731 (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:BDBM636731 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636731 Open - 10.7270/Q2C82FFR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC/C(=C(/c1ccc(OCCCOCC(=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/BDB031960/BDB031960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031960/BDB031960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031960/BDB031960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031960/BDB031960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031960/BDB031960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636731 IC50 95 nM High DOI: 10.7270/Q2C82FFR 1