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BDBM50315788

E3L052248
Internal ID: BDB052248
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052248/BDB052248.sdf
Basic Properties
Compound ID
E3L052248
Internal ID
BDB052248
Molecular formula
C22H26N4O
Molecular weight
362.477000
Exact mass
362.210661
XLogP
3.9166
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
QTONZRQJLGKQRC-UHFFFAOYSA-N
SMILES
CC(C)N1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
Aliases
BDBM50315788 (preferred) 2-(4-(1-Isopropyl-piperidin-3-yl)phenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50315788 (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:BDBM50315788 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315788 Open - 10.1021/jm901775y PMID: 20337371
PubChem CID16665471 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052248/BDB052248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052248/BDB052248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052248/BDB052248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052248/BDB052248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052248/BDB052248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315788 EC50 26 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315788 Ki 12 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1