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BDBM207571

E3L008425
Internal ID: BDB008425
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008425/BDB008425.sdf
Basic Properties
Compound ID
E3L008425
Internal ID
BDB008425
Molecular formula
C15H14FN3O
Molecular weight
271.295000
Exact mass
271.112090
XLogP
2.7269
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 4.80000000 nM
5 activity record(s) imported
InChIKey
XDQDKCGQZXCZGC-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3c(F)ccc4[nH]c(c2c34)C1
Aliases
BDBM207571 (preferred) 10-Fluoro-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9,11,13-pentaen-8-one (source_name) BDBM207571 (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:BDBM207571 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207571 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3c(F)ccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008425/BDB008425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008425/BDB008425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008425/BDB008425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008425/BDB008425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008425/BDB008425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207571 IC50 9100 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207571 IC50 9100 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207571 IC50 9.1 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207571 IC50 9.1 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207571 EC50 4.8 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1