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BDBM207567

E3L008421
Internal ID: BDB008421
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008421/BDB008421.sdf
Basic Properties
Compound ID
E3L008421
Internal ID
BDB008421
Molecular formula
C21H19FN4O
Molecular weight
362.408000
Exact mass
362.154289
XLogP
3.5505
TPSA
60.4900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 26.00000000 nM
4 activity record(s) imported
InChIKey
FIXBSPKLTDSYJC-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(C2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)cc1
Aliases
BDBM207567 (preferred) 3-[4-(Dimethylamino)phenyl]-11-fluoro-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM207567 (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:BDBM207567 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207567 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(C2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008421/BDB008421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008421/BDB008421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008421/BDB008421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008421/BDB008421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008421/BDB008421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207567 IC50 26 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207567 IC50 26 nM High DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207567 IC50 25600 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207567 EC50 27 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1