< Back to small molecule database

BDBM207561

E3L008415
Internal ID: BDB008415
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008415/BDB008415.sdf
Basic Properties
Compound ID
E3L008415
Internal ID
BDB008415
Molecular formula
C16H17N3O
Molecular weight
267.332000
Exact mass
267.137162
XLogP
2.8338
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 6.00000000 nM
3 activity record(s) imported
InChIKey
WELSPTLZWKCYMB-UHFFFAOYSA-N
SMILES
CC(C)C1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM207561 (preferred) 2-isopropyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM207561 (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:BDBM207561 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207561 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008415/BDB008415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008415/BDB008415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008415/BDB008415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008415/BDB008415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008415/BDB008415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207561 IC50 6000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207561 IC50 6 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207561 IC50 6000 nM Low DOI: 10.7270/Q2Z89FS5 1