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BDBM207556

E3L008410
Internal ID: BDB008410
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008410/BDB008410.sdf
Basic Properties
Compound ID
E3L008410
Internal ID
BDB008410
Molecular formula
C13H11N3O
Molecular weight
225.251000
Exact mass
225.090212
XLogP
1.9517
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
17 / 4
Activity summary
EC50 unknown 3.60000000 nM
6 activity record(s) imported
InChIKey
GGJVOTFHPYZESL-UHFFFAOYSA-N
SMILES
O=C1NN=C2CCCc3[nH]c4cccc1c4c32
Aliases
BDBM207556 (preferred) 2,3,5,10-Tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM207556 (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:BDBM207556 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207556 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID136242890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CCCc3[nH]c4cccc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008410/BDB008410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008410/BDB008410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008410/BDB008410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008410/BDB008410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008410/BDB008410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207556 IC50 6700 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207556 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207556 IC50 10 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207556 IC50 10000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207556 IC50 10000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207556 EC50 3.6 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1