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US20240228490, Example 87

E3L034176
Internal ID: BDB034176
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034176/BDB034176.sdf
Basic Properties
Compound ID
E3L034176
Internal ID
BDB034176
Molecular formula
C23H25ClN4O3
Molecular weight
440.931000
Exact mass
440.161518
XLogP
3.4934
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4.90000000 nM
1 activity record(s) imported
InChIKey
WQPXXGXIZWACKY-UHFFFAOYSA-N
SMILES
CCC1Oc2ccc(CN3CC=C(c4ccc(C(=O)NC)nc4Cl)CC3)cc2NC1=O
Aliases
BDBM684723 (preferred) US20240228490, Example 87 (source_name) BDBM684723 (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:BDBM684723 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684723 Open - 10.7270/Q2KS6WV2
PubChem CID170775003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1Oc2ccc(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/BDB034176/BDB034176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034176/BDB034176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034176/BDB034176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034176/BDB034176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034176/BDB034176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684723 IC50 4.9 nM Very high DOI: 10.7270/Q2KS6WV2 1