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BDBM631060

E3L031560
Internal ID: BDB031560
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031560/BDB031560.sdf
Basic Properties
Compound ID
E3L031560
Internal ID
BDB031560
Molecular formula
C24H26FN5O3
Molecular weight
451.502000
Exact mass
451.201968
XLogP
2.5085
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
VNHFNJFIEOIRRT-MRXJONPPSA-N
SMILES
Cc1cc2ncc(CN3C[C@H](Oc4ccc(C(=O)N[C@H]5C[C@H](F)C5)nc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM631060 (preferred) BDBM631060 (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:BDBM631060 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631060 Open - 10.7270/Q241726C
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncc(CN3C[C@H](Oc4ccc(C(=O)N[C@H]5C[C@H](F)C5)nc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031560/BDB031560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031560/BDB031560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031560/BDB031560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031560/BDB031560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031560/BDB031560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631060 IC50 4.5 nM Very high DOI: 10.7270/Q241726C 1