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US20240228490, Example 85

E3L034174
Internal ID: BDB034174
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034174/BDB034174.sdf
Basic Properties
Compound ID
E3L034174
Internal ID
BDB034174
Molecular formula
C22H24ClN5O3
Molecular weight
441.919000
Exact mass
441.156767
XLogP
2.8884
TPSA
96.4500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3.50000000 nM
1 activity record(s) imported
InChIKey
YEZVCAHWNIKBIJ-UHFFFAOYSA-N
SMILES
CCC1Oc2ncc(CN3CC=C(c4ccc(C(=O)NC)nc4Cl)CC3)cc2NC1=O
Aliases
BDBM684721 (preferred) US20240228490, Example 85 (source_name) BDBM684721 (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:BDBM684721 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684721 Open - 10.7270/Q2KS6WV2
PubChem CID170774994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1Oc2ncc(CN3CC=C(c4ccc(C(=O)NC)nc4Cl)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034174/BDB034174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034174/BDB034174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034174/BDB034174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034174/BDB034174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034174/BDB034174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684721 IC50 3.5 nM Very high DOI: 10.7270/Q2KS6WV2 1