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BDBM27519

E3L001025
Internal ID: BDB001025
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001025/BDB001025.sdf
Basic Properties
Compound ID
E3L001025
Internal ID
BDB001025
Molecular formula
C24H25N3O3
Molecular weight
403.482000
Exact mass
403.189592
XLogP
3.1502
TPSA
74.4300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
ULUOHIWKHZERBU-UHFFFAOYSA-N
SMILES
O=C(CCCN1CCOCC1)Nc1ccc2c(c1)-c1[nH]c(=O)c3ccccc3c1C2
Aliases
BDBM27519 (preferred) 4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide (source_name) BDBM27519 (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:BDBM27519 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27519 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID11165585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCN1CCOCC1)Nc1ccc2c(c1)-c1[nH]c(=O)c3ccccc3c1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001025/BDB001025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001025/BDB001025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001025/BDB001025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001025/BDB001025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001025/BDB001025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27519 IC50 400 nM Moderate DOI: 10.1021/jm0502891
PMID: 16078828 		1