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Nvp-tnks-656

E3L056223
Internal ID: BDB056223
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056223/BDB056223.sdf
Basic Properties
Compound ID
E3L056223
Internal ID
BDB056223
Molecular formula
C27H34N4O5
Molecular weight
494.592000
Exact mass
494.252920
XLogP
2.1847
TPSA
104.8300
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
DYGBNAYFDZEYBA-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
Aliases
BDBM50439791 (preferred) Nvp-tnks-656 (source_name) BDBM50439791 (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:BDBM50439791 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439791 Open - 10.7270/Q20P0XTF; 10.1021/jm400807n PMID: 23844574
PubChem CID136237316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056223/BDB056223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056223/BDB056223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056223/BDB056223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056223/BDB056223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056223/BDB056223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439791 IC50 >19000 nM Low DOI: 10.1021/jm400807n
PMID: 23844574 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439791 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1