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BDBM50110833

E3L045985
Internal ID: BDB045985
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045985/BDB045985.sdf
Basic Properties
Compound ID
E3L045985
Internal ID
BDB045985
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
1.7996
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Kd < 30.00000000 nM
4 activity record(s) imported
InChIKey
UREAUZAZNZXBOS-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2
Aliases
BDBM50110833 (preferred) 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50110833 (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:BDBM50110833 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110833 Open - 10.1021/acs.jmedchem.5b00680; 10.7270/Q2BP05VW; 10.7270/Q20G3PCS PMID: 26222319
PubChem CID73776796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045985/BDB045985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045985/BDB045985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045985/BDB045985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045985/BDB045985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045985/BDB045985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110833 IC50 2250 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110833 Kd <30 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110833 Kd <30 nM High DOI: 10.7270/Q20G3PCS 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110833 Kd <30 nM High DOI: 10.7270/Q2BP05VW 1