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BDBM207590

E3L008443
Internal ID: BDB008443
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008443/BDB008443.sdf
Basic Properties
Compound ID
E3L008443
Internal ID
BDB008443
Molecular formula
C20H24N4O
Molecular weight
336.439000
Exact mass
336.195011
XLogP
2.9110
TPSA
49.6300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 10.00000000 nM
5 activity record(s) imported
InChIKey
KVSHPARHGQSONL-UHFFFAOYSA-N
SMILES
O=C1NN=C2CCCc3c2c2c1cccc2n3CCN1CCCCC1
Aliases
BDBM207590 (preferred) 16-(2-Piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM207590 (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:BDBM207590 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207590 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID71626527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CCCc3c2c2c1cccc2n3CCN1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008443/BDB008443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008443/BDB008443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008443/BDB008443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008443/BDB008443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008443/BDB008443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207590 IC50 10 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207590 IC50 10 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207590 IC50 10000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207590 IC50 10000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207590 EC50 23 nM High DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1