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BDBM27157

E3L000991
Internal ID: BDB000991
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB000991/BDB000991.sdf
Basic Properties
Compound ID
E3L000991
Internal ID
BDB000991
Molecular formula
C17H24N4O
Molecular weight
300.406000
Exact mass
300.195011
XLogP
2.7713
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
XHKSZQPKWNRLCP-UHFFFAOYSA-N
SMILES
CCC1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1C(C)C
Aliases
BDBM27157 (preferred) 2-[2-ethyl-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide (source_name) BDBM27157 (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:BDBM27157 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27157 Open - 10.1021/jm801171j PMID: 19143569
PubChem CID25190751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000991/BDB000991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000991/BDB000991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000991/BDB000991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000991/BDB000991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000991/BDB000991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27157 Ki 69 nM High DOI: 10.1021/jm801171j
PMID: 19143569 		1