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BDBM207614

E3L008467
Internal ID: BDB008467
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008467/BDB008467.sdf
Basic Properties
Compound ID
E3L008467
Internal ID
BDB008467
Molecular formula
C16H17FN4O
Molecular weight
300.337000
Exact mass
300.138639
XLogP
2.3702
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
EC50 unknown 1.90000000 nM
5 activity record(s) imported
InChIKey
GGCFPMVIGGJEDE-UHFFFAOYSA-N
SMILES
CCCCN1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1
Aliases
BDBM207614 (preferred) 2-Butyl-6-fluoro-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207614 (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:BDBM207614 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207614 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008467/BDB008467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008467/BDB008467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008467/BDB008467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008467/BDB008467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008467/BDB008467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207614 IC50 3.8 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207614 IC50 3.8 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207614 IC50 3800 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207614 IC50 3800 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207614 EC50 1.9 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1