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FR-255595

E3L001127
Internal ID: BDB001127
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001127/BDB001127.sdf
Basic Properties
Compound ID
E3L001127
Internal ID
BDB001127
Molecular formula
C21H23ClN4O
Molecular weight
382.895000
Exact mass
382.156039
XLogP
3.3313
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
WNEWPRAKPXLTSH-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12
Aliases
BDBM27711 (preferred) FR-255595 (source_name) BDBM27711 (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:BDBM27711 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27711 Open - 10.1016/j.bmc.2005.09.061 PMID: 16288880
PubChem CID135532443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001127/BDB001127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001127/BDB001127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001127/BDB001127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001127/BDB001127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001127/BDB001127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27711 IC50 11 nM High DOI: 10.1016/j.bmc.2005.09.061
PMID: 16288880 		1