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BDBM50316239

E3L052301
Internal ID: BDB052301
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052301/BDB052301.sdf
Basic Properties
Compound ID
E3L052301
Internal ID
BDB052301
Molecular formula
C20H25N5O
Molecular weight
351.454000
Exact mass
351.205910
XLogP
2.1178
TPSA
67.3900
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
FKWINWUGGMXISB-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
Aliases
BDBM50316239 (preferred) 2-(4-(((2-(dimethylamino)ethyl)(methyl)amino)methyl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50316239 (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:BDBM50316239 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316239 Open - 10.1021/jm901188v PMID: 19873981
PubChem CID44549774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052301/BDB052301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052301/BDB052301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052301/BDB052301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052301/BDB052301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052301/BDB052301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316239 IC50 5.9 nM Very high DOI: 10.1021/jm901188v
PMID: 19873981 		1