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Methyl-phe-pro-amino-cyclohexylglycine

E3L045122
Internal ID: BDB045122
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045122/BDB045122.sdf
Basic Properties
Compound ID
E3L045122
Internal ID
BDB045122
Molecular formula
C22H34N4O2
Molecular weight
386.540000
Exact mass
386.268176
XLogP
1.4418
TPSA
87.4600
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1635.00000000 nM
1 activity record(s) imported
InChIKey
MDSVGJAUFNXYRR-TUNPWDSISA-N
SMILES
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
Aliases
BDBM50060743 (preferred) Methyl-phe-pro-amino-cyclohexylglycine (source_name) BDBM50060743 (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:BDBM50060743 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060743 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID448763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045122/BDB045122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045122/BDB045122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045122/BDB045122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045122/BDB045122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045122/BDB045122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060743 IC50 1635 nM Low DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1