< Back to small molecule database

BDBM207608

E3L008461
Internal ID: BDB008461
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008461/BDB008461.sdf
Basic Properties
Compound ID
E3L008461
Internal ID
BDB008461
Molecular formula
C18H20N4O
Molecular weight
308.385000
Exact mass
308.163711
XLogP
2.7637
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
IC50 unknown 9.20000000 nM
3 activity record(s) imported
InChIKey
DJTRKARYTFROHX-UHFFFAOYSA-N
SMILES
O=C1NN=C2CN(C3CCCCC3)Cc3[nH]c4cccc1c4c32
Aliases
BDBM207608 (preferred) 2-Cyclohexyl-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207608 (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:BDBM207608 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207608 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CN(C3CCCCC3)Cc3[nH]c4cccc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008461/BDB008461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008461/BDB008461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008461/BDB008461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008461/BDB008461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008461/BDB008461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207608 IC50 9200 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207608 IC50 9.2 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207608 IC50 9200 nM Low DOI: 10.7270/Q2Z89FS5 1