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BDBM50251617

E3L049920
Internal ID: BDB049920
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049920/BDB049920.sdf
Basic Properties
Compound ID
E3L049920
Internal ID
BDB049920
Molecular formula
C18H18N4O
Molecular weight
306.369000
Exact mass
306.148061
XLogP
2.0047
TPSA
97.7900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
KFCGQVDSANSMGG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C3(N)CCc4ccccc4C3)nc12
Aliases
BDBM50251617 (preferred) 2-(2-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251617 (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:BDBM50251617 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251617 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID44567901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(C3(N)CCc4ccccc4C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049920/BDB049920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049920/BDB049920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049920/BDB049920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049920/BDB049920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049920/BDB049920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251617 Ki 18 nM High DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1