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BDBM27685

E3L001101
Internal ID: BDB001101
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001101/BDB001101.sdf
Basic Properties
Compound ID
E3L001101
Internal ID
BDB001101
Molecular formula
C20H21N3O
Molecular weight
319.408000
Exact mass
319.168462
XLogP
3.1824
TPSA
48.1300
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
SNEIEJXAZHWQSB-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
Aliases
BDBM27685 (preferred) 2-{4-[(Dimethylamino)methyl]phenyl}-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one (source_name) BDBM27685 (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:BDBM27685 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27685 Open - 10.1021/jm020259n; 10.1016/j.bmcl.2008.07.091 PMID: 12408707; 18713665
PubChem CID10980119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001101/BDB001101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001101/BDB001101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001101/BDB001101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001101/BDB001101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001101/BDB001101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27685 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2008.07.091
PMID: 18713665 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27685 Ki 5 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1