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BDBM50309924

E3L051866
Internal ID: BDB051866
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051866/BDB051866.sdf
Basic Properties
Compound ID
E3L051866
Internal ID
BDB051866
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
2.5417
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 391.00000000 nM
1 activity record(s) imported
InChIKey
ISMZMNICARBKTE-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(c1cccc(CN3CCCC3)c1)C2
Aliases
BDBM50309924 (preferred) 3-Oxo-2-(3-(pyrrolidin-1-ylmethyl)phenyl)isoindoline-4-carboxamide (source_name) BDBM50309924 (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:BDBM50309924 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309924 Open - 10.1016/j.bmcl.2009.12.042 PMID: 20045315
PubChem CID24937581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(c1cccc(CN3CCCC3)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051866/BDB051866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051866/BDB051866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051866/BDB051866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051866/BDB051866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051866/BDB051866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309924 Ki 391 nM Moderate DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1