< Back to small molecule database

BDBM207585

E3L008438
Internal ID: BDB008438
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008438/BDB008438.sdf
Basic Properties
Compound ID
E3L008438
Internal ID
BDB008438
Molecular formula
C21H26N4O
Molecular weight
350.466000
Exact mass
350.210661
XLogP
3.1570
TPSA
49.6300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 6.60000000 nM
6 activity record(s) imported
InChIKey
KGFVHDYZYNUJJN-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN2CCCC2)C1
Aliases
BDBM207585 (preferred) 3,3-Dimethyl-16-(2-pyrrolidin-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) BDBM207585 (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:BDBM207585 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207585 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5; 10.1021/acs.jmedchem.0c01346 PMID: 33264017
PubChem CID71626464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN2CCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008438/BDB008438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008438/BDB008438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008438/BDB008438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008438/BDB008438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008438/BDB008438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207585 IC50 6.6 nM Very high DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207585 IC50 6.6 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207585 IC50 6600 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207585 IC50 6600 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207585 IC50 11000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207585 EC50 8.1 nM Very high DOI: 10.1021/acs.jmedchem.0c01346
PMID: 33264017 		1