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BDBM124955

E3L005220
Internal ID: BDB005220
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005220/BDB005220.sdf
Basic Properties
Compound ID
E3L005220
Internal ID
BDB005220
Molecular formula
C27H32N4O2
Molecular weight
444.579000
Exact mass
444.252526
XLogP
4.5025
TPSA
71.5700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
AMCUOQGXZLNRJN-UHFFFAOYSA-N
SMILES
CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2cn(C(C)C)c3ccccc23)CC1
Aliases
BDBM124955 (preferred) 1-methyl-3-oxo-2-[1-[(1-propan-2-ylindol-3-yl)methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide (source_name) BDBM124955 (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:BDBM124955 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM124955 Open - 10.7270/Q24F1PDC
PubChem CID49872919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(Cc2cn(C(C)C)c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005220/BDB005220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005220/BDB005220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005220/BDB005220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005220/BDB005220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005220/BDB005220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM124955 Kd 250 nM Moderate DOI: 10.7270/Q24F1PDC 1