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BDBM207621

E3L008474
Internal ID: BDB008474
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008474/BDB008474.sdf
Basic Properties
Compound ID
E3L008474
Internal ID
BDB008474
Molecular formula
C19H23N3O3
Molecular weight
341.411000
Exact mass
341.173942
XLogP
1.7582
TPSA
78.0600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1900.00000000 nM
3 activity record(s) imported
InChIKey
OZDPEWPAHUWNKA-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NN(CCO)C(=O)c3cccc4c3c2c(n4CCO)C1
Aliases
BDBM207621 (preferred) 5,10-bis(2-hydroxyethyl)-2,2-dimethyl-2,3,5,10-tetrahydro-[1,2]diazepino[3,4,5,6-def]carbazol-6(1H)-one (source_name) BDBM207621 (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:BDBM207621 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207621 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID71626803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NN(CCO)C(=O)c3cccc4c3c2c(n4CCO)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008474/BDB008474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008474/BDB008474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008474/BDB008474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008474/BDB008474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008474/BDB008474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207621 IC50 1900 nM Low DOI: 10.7270/Q2QV3KBD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207621 IC50 1900000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207621 IC50 1900000 nM Low DOI: 10.7270/Q2Z89FS5 1