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BDBM207615

E3L008468
Internal ID: BDB008468
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008468/BDB008468.sdf
Basic Properties
Compound ID
E3L008468
Internal ID
BDB008468
Molecular formula
C16H19N5O
Molecular weight
297.362000
Exact mass
297.158960
XLogP
0.9926
TPSA
63.7300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 27.00000000 nM
3 activity record(s) imported
InChIKey
DAHUIBDZXNSUMD-UHFFFAOYSA-N
SMILES
CN(C)CCN1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM207615 (preferred) 2-(2-(dimethylamino)ethyl)-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207615 (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:BDBM207615 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207615 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242928 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008468/BDB008468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008468/BDB008468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008468/BDB008468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008468/BDB008468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008468/BDB008468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207615 IC50 27000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207615 IC50 27000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207615 IC50 27 nM High DOI: 10.7270/Q2QV3KBD 1