< Back to small molecule database

BDBM787051

E3L042820
Internal ID: BDB042820
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042820/BDB042820.sdf
Basic Properties
Compound ID
E3L042820
Internal ID
BDB042820
Molecular formula
C24H19ClFN3O2
Molecular weight
435.886000
Exact mass
435.114983
XLogP
4.8584
TPSA
67.0100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 593.00000000 nM
1 activity record(s) imported
InChIKey
NTPNQIYMPXUPKX-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)NC(COCc1ccccc1)C2c1ccccc1Cl
Aliases
BDBM787051 (preferred) 12-(2-Chlorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787051 (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:BDBM787051 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787051 Open - 10.7270/Q28K7FWN
PubChem CID170450143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cc(F)cc13)NC(COCc1ccccc1)C2c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042820/BDB042820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042820/BDB042820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042820/BDB042820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042820/BDB042820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042820/BDB042820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787051 IC50 593 nM Moderate DOI: 10.7270/Q28K7FWN 1