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BDBM50242631

E3L049540
Internal ID: BDB049540
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049540/BDB049540.sdf
Basic Properties
Compound ID
E3L049540
Internal ID
BDB049540
Molecular formula
C21H21ClN4O3
Molecular weight
412.877000
Exact mass
412.130218
XLogP
2.2824
TPSA
95.7400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
GGQAXNFSEUSJJE-HJWRWDBZSA-N
SMILES
NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
Aliases
BDBM50242631 (preferred) 3-[[(Z)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoyl]amino]benzamide (source_name) BDBM50242631 (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:BDBM50242631 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242631 Open - 10.1016/j.bmcl.2017.04.089 PMID: 28495083
PubChem CID137632525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049540/BDB049540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049540/BDB049540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049540/BDB049540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049540/BDB049540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049540/BDB049540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50242631 IC50 224 nM Moderate DOI: 10.1016/j.bmcl.2017.04.089
PMID: 28495083 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50242631 IC50 220 nM Moderate DOI: 10.1016/j.bmcl.2017.04.089
PMID: 28495083 		1