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BDBM27122

E3L000956
Internal ID: BDB000956
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000956/BDB000956.sdf
Basic Properties
Compound ID
E3L000956
Internal ID
BDB000956
Molecular formula
C20H19N5O
Molecular weight
345.406000
Exact mass
345.158960
XLogP
2.9175
TPSA
98.8000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
VZMBLEKOYWPSPQ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCC(c3nc4cccc(C(N)=O)c4[nH]3)CC2)cc1
Aliases
BDBM27122 (preferred) 2-[1-(4-cyanophenyl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27122 (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:BDBM27122 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27122 Open - 10.1016/j.bmc.2008.05.044 PMID: 18541433
PubChem CID25190736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCC(c3nc4cccc(C(N)=O)c4[nH]3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000956/BDB000956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000956/BDB000956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000956/BDB000956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000956/BDB000956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000956/BDB000956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27122 Ki 3 nM Very high DOI: 10.1016/j.bmc.2008.05.044
PMID: 18541433 		1