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BDBM50130566

E3L046275
Internal ID: BDB046275
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046275/BDB046275.sdf
Basic Properties
Compound ID
E3L046275
Internal ID
BDB046275
Molecular formula
C23H27N5O2
Molecular weight
405.502000
Exact mass
405.216475
XLogP
2.5750
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
CMQRPACWOBBRED-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(N2CCCC2)CC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12
Aliases
BDBM50130566 (preferred) N-(6-Oxo-5,6-dihydro-benzo[c][1,5]naphthyridin-3-yl)-2-(4-pyrrolidin-1-yl-piperidin-1-yl)-acetamide; hydrochloride (source_name) BDBM50130566 (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:BDBM50130566 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130566 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID11812259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(N2CCCC2)CC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046275/BDB046275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046275/BDB046275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046275/BDB046275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046275/BDB046275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046275/BDB046275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130566 IC50 134 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1