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BDBM50586866

E3L061811
Internal ID: BDB061811
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061811/BDB061811.sdf
Basic Properties
Compound ID
E3L061811
Internal ID
BDB061811
Molecular formula
C29H32N8O3
Molecular weight
540.628000
Exact mass
540.259737
XLogP
4.0092
TPSA
133.5700
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
SOKIJBHBGDDEGH-MRXNPFEDSA-N
SMILES
COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
Aliases
BDBM50586866 (preferred) 2-[4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]-methylamino]-3-methoxyphenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50586866 (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:BDBM50586866 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586866 Open - 10.1021/acs.jmedchem.1c01535 PMID: 34813314
PubChem CID166633926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061811/BDB061811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061811/BDB061811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061811/BDB061811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061811/BDB061811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061811/BDB061811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586866 IC50 25 nM High DOI: 10.1021/acs.jmedchem.1c01535
PMID: 34813314 		1