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BDBM191146

E3L007942
Internal ID: BDB007942
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007942/BDB007942.sdf
Basic Properties
Compound ID
E3L007942
Internal ID
BDB007942
Molecular formula
C28H36N4O4
Molecular weight
492.620000
Exact mass
492.273656
XLogP
2.9908
TPSA
95.6000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 16400.00000000 nM
1 activity record(s) imported
InChIKey
JAQISDRQXHHOJS-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)CCCC4)CC3CC3)CC2)cc1
Aliases
BDBM191146 (preferred) N-(Cyclopropylmethyl)-2-(4-(4-methoxybenzoyl)piperidin-1-yl)-N-((4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)methyl)acetamide (source_name) BDBM191146 (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:BDBM191146 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191146 Open - 10.7270/Q20P0XTF
PubChem CID136237319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)CCCC4)CC3CC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007942/BDB007942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007942/BDB007942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007942/BDB007942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007942/BDB007942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007942/BDB007942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191146 IC50 16400 nM Low DOI: 10.7270/Q20P0XTF 1