< Back to small molecule database

BDBM50251618

E3L049921
Internal ID: BDB049921
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049921/BDB049921.sdf
Basic Properties
Compound ID
E3L049921
Internal ID
BDB049921
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
1.6146
TPSA
97.7900
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
JIUQWKGCJFCNCT-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C3(N)Cc4ccccc4C3)nc12
Aliases
BDBM50251618 (preferred) 2-(2-amino-2,3-dihydro-1H-inden-2-yl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251618 (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:BDBM50251618 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251618 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID44567902 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)Cc4ccccc4C3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049921/BDB049921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049921/BDB049921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049921/BDB049921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049921/BDB049921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049921/BDB049921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251618 Ki 58 nM High DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1