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BDBM50549411

E3L060373
Internal ID: BDB060373
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060373/BDB060373.sdf
Basic Properties
Compound ID
E3L060373
Internal ID
BDB060373
Molecular formula
C18H22N4O
Molecular weight
310.401000
Exact mass
310.179361
XLogP
2.2806
TPSA
58.4200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
GQUWQXVESJLVLB-UHFFFAOYSA-N
SMILES
CNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
Aliases
BDBM50549411 (preferred) 3,3-Dimethyl-16-[2-(methylamino)ethyl]-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM50549411 (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:BDBM50549411 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549411 Open - 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID162643000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060373/BDB060373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060373/BDB060373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060373/BDB060373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060373/BDB060373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060373/BDB060373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549411 IC50 7 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549411 EC50 0.5 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1