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BDBM630895

E3L031503
Internal ID: BDB031503
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031503/BDB031503.sdf
Basic Properties
Compound ID
E3L031503
Internal ID
BDB031503
Molecular formula
C23H25N5O3
Molecular weight
419.485000
Exact mass
419.195740
XLogP
2.2084
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 6.40000000 nM
3 activity record(s) imported
InChIKey
IOJMAKPLFDPDIB-QGZVFWFLSA-N
SMILES
CNC(=O)c1ccc(O[C@@H]2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)C2)cn1
Aliases
BDBM630895 (preferred) 5-[(3R)-1-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide (source_name) BDBM630895 (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:BDBM630895 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630895 Open - 10.7270/Q2T72P7N; 10.7270/Q241726C
PubChem CID168188394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(O[C@@H]2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031503/BDB031503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031503/BDB031503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031503/BDB031503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031503/BDB031503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031503/BDB031503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630895 IC50 6.4 nM Very high DOI: 10.7270/Q241726C 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630895 IC50 64 nM High DOI: 10.7270/Q2T72P7N 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630895 IC50 6.62 nM Very high DOI: 10.7270/Q2T72P7N 1