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BDBM259602

E3L012249
Internal ID: BDB012249
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012249/BDB012249.sdf
Basic Properties
Compound ID
E3L012249
Internal ID
BDB012249
Molecular formula
C25H29N5O3S
Molecular weight
479.606000
Exact mass
479.199111
XLogP
4.0235
TPSA
113.7700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3860.00000000 nM
1 activity record(s) imported
InChIKey
DJQNMMNQHCULEE-IYARVYRRSA-N
SMILES
O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1
Aliases
BDBM259602 (preferred) BDBM259602 (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:BDBM259602 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259602 Open - 10.7270/Q2FN154F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCSc1nc2c(c(=O)[nH]1)CCCC2)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012249/BDB012249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012249/BDB012249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012249/BDB012249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012249/BDB012249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012249/BDB012249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259602 IC50 3860 nM Low DOI: 10.7270/Q2FN154F 1