< Back to small molecule database

BDBM207613

E3L008466
Internal ID: BDB008466
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008466/BDB008466.sdf
Basic Properties
Compound ID
E3L008466
Internal ID
BDB008466
Molecular formula
C14H13FN4O
Molecular weight
272.283000
Exact mass
272.107339
XLogP
1.5900
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 1.40000000 nM
5 activity record(s) imported
InChIKey
CYRMVOAXRGCWIR-UHFFFAOYSA-N
SMILES
CCN1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1
Aliases
BDBM207613 (preferred) 2-Ethyl-6-fluoro-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207613 (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:BDBM207613 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207613 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008466/BDB008466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008466/BDB008466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008466/BDB008466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008466/BDB008466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008466/BDB008466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207613 IC50 4.6 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207613 IC50 4800 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207613 IC50 4800 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207613 IC50 4.8 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207613 EC50 1.4 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1