< Back to small molecule database

BDBM630915

E3L031515
Internal ID: BDB031515
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031515/BDB031515.sdf
Basic Properties
Compound ID
E3L031515
Internal ID
BDB031515
Molecular formula
C23H24FN5O3
Molecular weight
437.475000
Exact mass
437.186318
XLogP
2.3111
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
NINREVLCYITKQO-MRXNPFEDSA-N
SMILES
Cc1cc2ncc(CN3CC[C@@H](Oc4cnc(C(=O)NC5CC5)c(F)c4)C3)cc2[nH]c1=O
Aliases
BDBM630915 (preferred) N-cyclopropyl-3-fluoro-5-[(3R)-1-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM630915 (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:BDBM630915 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630915 Open - 10.7270/Q241726C
PubChem CID168757298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncc(CN3CC[C@@H](Oc4cnc(C(=O)NC5CC5)c(F)c4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031515/BDB031515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031515/BDB031515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031515/BDB031515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031515/BDB031515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031515/BDB031515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630915 IC50 12 nM High DOI: 10.7270/Q241726C 1