< Back to small molecule database

BDBM207605

E3L008458
Internal ID: BDB008458
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008458/BDB008458.sdf
Basic Properties
Compound ID
E3L008458
Internal ID
BDB008458
Molecular formula
C20H22FN5O2
Molecular weight
383.427000
Exact mass
383.175753
XLogP
1.5417
TPSA
69.9400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 18.00000000 nM
3 activity record(s) imported
InChIKey
FQNVRHRLGXDLDH-UHFFFAOYSA-N
SMILES
CN(C)CCn1c2c3c4c(cc(F)cc41)C(=O)NN=C3CN(C(=O)C1CC1)C2
Aliases
BDBM207605 (preferred) 2-(Cyclopropanecarbonyl)-4-(2-(dimethylamino)ethyl)-6-fluoro-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207605 (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:BDBM207605 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207605 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID71626668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCn1c2c3c4c(cc(F)cc41)C(=O)NN=C3CN(C(=O)C1CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008458/BDB008458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008458/BDB008458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008458/BDB008458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008458/BDB008458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008458/BDB008458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207605 IC50 18 nM High DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207605 IC50 18000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207605 IC50 18000 nM Low DOI: 10.7270/Q2CN75ZV 1