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BDBM50145155

E3L046643
Internal ID: BDB046643
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046643/BDB046643.sdf
Basic Properties
Compound ID
E3L046643
Internal ID
BDB046643
Molecular formula
C26H23FN4O
Molecular weight
426.495000
Exact mass
426.185590
XLogP
4.5666
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 5.60000000 nM
2 activity record(s) imported
InChIKey
UMTZOWPWZLHANK-UPVQGACJSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N[C@@H](c1ccc(CN3CCC3)cc1)[C@@H]2c1ccc(F)cc1
Aliases
BDBM50145155 (preferred) (11R,12S)-11-[4-(azetidin-1-ylmethyl)phenyl]-12-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM50145155 (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:BDBM50145155 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145155 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136100291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N[C@@H](c1ccc(CN3CCC3)cc1)[C@@H]2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046643/BDB046643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046643/BDB046643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046643/BDB046643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046643/BDB046643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046643/BDB046643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145155 IC50 5.6 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145155 EC50 12 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1