< Back to small molecule database

BDBM207580

E3L008433
Internal ID: BDB008433
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008433/BDB008433.sdf
Basic Properties
Compound ID
E3L008433
Internal ID
BDB008433
Molecular formula
C17H19N3O
Molecular weight
281.359000
Exact mass
281.152812
XLogP
2.9404
TPSA
37.6000
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 1000.00000000 nM
3 activity record(s) imported
InChIKey
BOXOMXHNNVWHMZ-UHFFFAOYSA-N
SMILES
CN1N=C2CC(C)(C)Cc3c2c2c(cccc2n3C)C1=O
Aliases
BDBM207580 (preferred) 2,2,5,10-tetramethyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM207580 (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:BDBM207580 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207580 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID71626459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1N=C2CC(C)(C)Cc3c2c2c(cccc2n3C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008433/BDB008433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008433/BDB008433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008433/BDB008433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008433/BDB008433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008433/BDB008433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207580 IC50 >1000000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207580 IC50 >1000000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207580 IC50 >1000 nM Moderate DOI: 10.7270/Q2QV3KBD 1