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BDBM207618

E3L008471
Internal ID: BDB008471
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008471/BDB008471.sdf
Basic Properties
Compound ID
E3L008471
Internal ID
BDB008471
Molecular formula
C26H27N5O4
Molecular weight
473.533000
Exact mass
473.206304
XLogP
3.0936
TPSA
115.8900
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
QXRPWODAKFREFD-SFHVURJKSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM207618 (preferred) (S)-tert-butyl(1-oxo-1-(8-oxo-8,9-dihydro-2,4,9,10-tetraazacyclohepta[def]fluoren-2(1H,3H,4H)-yl)-3-phenylpropan-2-yl)carbamate (source_name) BDBM207618 (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:BDBM207618 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207618 Open - 10.7270/Q2QV3KBD; 10.7270/Q2Z89FS5
PubChem CID136242931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008471/BDB008471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008471/BDB008471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008471/BDB008471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008471/BDB008471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008471/BDB008471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207618 IC50 100000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207618 IC50 100 nM High DOI: 10.7270/Q2QV3KBD 1