< Back to small molecule database

BDBM207579

E3L008432
Internal ID: BDB008432
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008432/BDB008432.sdf
Basic Properties
Compound ID
E3L008432
Internal ID
BDB008432
Molecular formula
C22H21N3O
Molecular weight
343.430000
Exact mass
343.168462
XLogP
4.1095
TPSA
46.3900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 > 1000.00000000 nM
3 activity record(s) imported
InChIKey
VPWIVDPBBPZAEU-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4Cc2ccccc2)C1
Aliases
BDBM207579 (preferred) 16-Benzyl-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM207579 (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:BDBM207579 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207579 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID71626458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4Cc2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008432/BDB008432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008432/BDB008432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008432/BDB008432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008432/BDB008432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008432/BDB008432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207579 IC50 >1000000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207579 IC50 >1000000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207579 IC50 >1000 nM Moderate DOI: 10.7270/Q2QV3KBD 1