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BDBM207619

E3L008472
Internal ID: BDB008472
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008472/BDB008472.sdf
Basic Properties
Compound ID
E3L008472
Internal ID
BDB008472
Molecular formula
C21H19N5O2
Molecular weight
373.416000
Exact mass
373.153875
XLogP
1.5276
TPSA
103.5800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 33.00000000 nM
3 activity record(s) imported
InChIKey
UFQXERGSNIOIJS-AWEZNQCLSA-N
SMILES
N[C@@H](Cc1ccccc1)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
Aliases
BDBM207619 (preferred) (S)-2-(2-amino-3-phenylpropanoyl)-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one (source_name) BDBM207619 (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:BDBM207619 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207619 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1ccccc1)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008472/BDB008472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008472/BDB008472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008472/BDB008472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008472/BDB008472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008472/BDB008472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207619 IC50 33000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207619 IC50 33000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207619 IC50 33 nM High DOI: 10.7270/Q2QV3KBD 1