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BDBM50638920

E3L064770
Internal ID: BDB064770
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064770/BDB064770.sdf
Basic Properties
Compound ID
E3L064770
Internal ID
BDB064770
Molecular formula
C40H35F2N7O5S
Molecular weight
763.827000
Exact mass
763.238845
XLogP
6.7387
TPSA
152.2900
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
55 / 8
Activity summary
IC50 unknown 4.70000000 nM
1 activity record(s) imported
InChIKey
UTWLDWAFEKZNCC-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
Aliases
BDBM50638920 (preferred) BDBM50638920 (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:BDBM50638920 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638920 Open - 10.7270/Q2W66RDH PMID: 38375763
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064770/BDB064770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064770/BDB064770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064770/BDB064770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064770/BDB064770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064770/BDB064770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638920 IC50 4.7 nM Very high DOI: 10.7270/Q2W66RDH
PMID: 38375763 		1