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BDBM50316243

E3L052305
Internal ID: BDB052305
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052305/BDB052305.sdf
Basic Properties
Compound ID
E3L052305
Internal ID
BDB052305
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
2.7202
TPSA
64.1500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 4.80000000 nM
1 activity record(s) imported
InChIKey
JBNCIIQHUOMGMC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cn(-c3ccc(CN4CCCC4)cc3)nc12
Aliases
BDBM50316243 (preferred) 2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-carboxamide (source_name) BDBM50316243 (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:BDBM50316243 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316243 Open - 10.1021/jm901188v PMID: 19873981
PubChem CID44549648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(-c3ccc(CN4CCCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052305/BDB052305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052305/BDB052305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052305/BDB052305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052305/BDB052305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052305/BDB052305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316243 IC50 4.8 nM Very high DOI: 10.1021/jm901188v
PMID: 19873981 		1