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BDBM207601

E3L008454
Internal ID: BDB008454
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008454/BDB008454.sdf
Basic Properties
Compound ID
E3L008454
Internal ID
BDB008454
Molecular formula
C15H15FN4O
Molecular weight
286.310000
Exact mass
286.122989
XLogP
1.9785
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 1.30000000 nM
5 activity record(s) imported
InChIKey
KXTLTUSKQCUOOQ-UHFFFAOYSA-N
SMILES
CC(C)N1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1
Aliases
BDBM207601 (preferred) 6-Fluoro-2-isopropyl-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207601 (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:BDBM207601 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207601 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008454/BDB008454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008454/BDB008454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008454/BDB008454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008454/BDB008454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008454/BDB008454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207601 IC50 5100 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207601 IC50 5.1 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207601 IC50 5.1 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207601 IC50 5100 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207601 EC50 1.3 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1