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BDBM757055

E3L039688
Internal ID: BDB039688
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039688/BDB039688.sdf
Basic Properties
Compound ID
E3L039688
Internal ID
BDB039688
Molecular formula
C24H27FN6O2
Molecular weight
450.518000
Exact mass
450.217952
XLogP
2.2324
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
INIWECRDBJJTBZ-VQCQRNETSA-N
SMILES
CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NC)nc4)C4CC[C@H]43)cc2[nH]c1=O
Aliases
BDBM757055 (preferred) BDBM757055 (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:BDBM757055 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757055 Open - 10.7270/Q24M9997
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NC)nc4)C4CC[C@H]43)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039688/BDB039688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039688/BDB039688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039688/BDB039688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039688/BDB039688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039688/BDB039688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757055 IC50 2.4 nM Very high DOI: 10.7270/Q24M9997 1