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BDBM50300014

E3L051457
Internal ID: BDB051457
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051457/BDB051457.sdf
Basic Properties
Compound ID
E3L051457
Internal ID
BDB051457
Molecular formula
C19H14N4O
Molecular weight
314.348000
Exact mass
314.116761
XLogP
3.3908
TPSA
84.6600
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
SNSYYJLSJTUZMP-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12
Aliases
BDBM50300014 (preferred) 2-(4-(Pyridin-4-yl)phenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50300014 (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:BDBM50300014 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300014 Open - 10.1021/jm900697r; 10.1021/jm901775y PMID: 19888760; 20337371
PubChem CID44542066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccncc4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051457/BDB051457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051457/BDB051457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051457/BDB051457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051457/BDB051457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051457/BDB051457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300014 EC50 12 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300014 Ki 2 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300014 Ki 3.1 nM Very high DOI: 10.1021/jm900697r
PMID: 19888760 		1