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BDBM50586869

E3L061814
Internal ID: BDB061814
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061814/BDB061814.sdf
Basic Properties
Compound ID
E3L061814
Internal ID
BDB061814
Molecular formula
C32H37N9O4
Molecular weight
611.707000
Exact mass
611.296851
XLogP
3.5669
TPSA
171.4600
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 498.00000000 nM
1 activity record(s) imported
InChIKey
PTKGBRUVUGNNDZ-HSZRJFAPSA-N
SMILES
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(CC(=O)NCc4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
Aliases
BDBM50586869 (preferred) 2-[[[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50586869 (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:BDBM50586869 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586869 Open - 10.1021/acs.jmedchem.1c01535 PMID: 34813314
PubChem CID166630716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(CC(=O)NCc4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061814/BDB061814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061814/BDB061814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061814/BDB061814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061814/BDB061814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061814/BDB061814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586869 IC50 498 nM Moderate DOI: 10.1021/acs.jmedchem.1c01535
PMID: 34813314 		1