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BDBM50549412

E3L060374
Internal ID: BDB060374
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060374/BDB060374.sdf
Basic Properties
Compound ID
E3L060374
Internal ID
BDB060374
Molecular formula
C15H14FN3O2
Molecular weight
287.294000
Exact mass
287.107005
XLogP
2.2178
TPSA
77.4800
HBA / HBD
3 / 3
Rotatable bonds
0
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 4.40000000 nM
2 activity record(s) imported
InChIKey
TVEKOZNCZJHWEH-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1O
Aliases
BDBM50549412 (preferred) 8-fluoro-1-hydroxy-2,2-dimethyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM50549412 (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:BDBM50549412 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549412 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060374/BDB060374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060374/BDB060374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060374/BDB060374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060374/BDB060374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060374/BDB060374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549412 IC50 11 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549412 EC50 4.4 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1