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BDBM694634

E3L034559
Internal ID: BDB034559
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034559/BDB034559.sdf
Basic Properties
Compound ID
E3L034559
Internal ID
BDB034559
Molecular formula
C27H25F8N7O3
Molecular weight
647.527000
Exact mass
647.189113
XLogP
4.0310
TPSA
107.5500
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 15558.00000000 nM
1 activity record(s) imported
InChIKey
AOKYAGKAZABLRM-QUCCMNQESA-N
SMILES
O=C(CC[C@@H]1C[C@H](Oc2cc(F)cc(F)c2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
Aliases
BDBM694634 (preferred) BDBM694634 (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:BDBM694634 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM694634 Open - 10.7270/Q2N01BWP
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CC[C@@H]1C[C@H](Oc2cc(F)cc(F)c2)CN1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034559/BDB034559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034559/BDB034559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034559/BDB034559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034559/BDB034559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034559/BDB034559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM694634 IC50 15558 nM Low DOI: 10.7270/Q2N01BWP 1