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BDBM631061

E3L031561
Internal ID: BDB031561
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031561/BDB031561.sdf
Basic Properties
Compound ID
E3L031561
Internal ID
BDB031561
Molecular formula
C24H23N5O4
Molecular weight
445.479000
Exact mass
445.175004
XLogP
2.6082
TPSA
113.3500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
ZETRPHVIAZSEKQ-XCLFUZPHSA-N
SMILES
C[C@@H]1[C@@H](Oc2ccc(C(=O)NC3CC3)nc2)CN1Cc1cnc2c(c1)[nH]c(=O)c1ccoc12
Aliases
BDBM631061 (preferred) N-cyclopropyl-5-[(2R,3S)-2-methyl-1-[(4-oxo-5H-furo[3,2-c][1,5]naphthyridin-7-yl)methyl]azetidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM631061 (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:BDBM631061 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631061 Open - 10.7270/Q241726C
PubChem CID168757325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1[C@@H](Oc2ccc(C(=O)NC3CC3)nc2)CN1Cc1cnc2c(c1)[nH]c(=O)c1ccoc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031561/BDB031561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031561/BDB031561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031561/BDB031561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031561/BDB031561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031561/BDB031561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631061 IC50 8.8 nM Very high DOI: 10.7270/Q241726C 1