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US20250221987, Example 11-1

E3L039675
Internal ID: BDB039675
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039675/BDB039675.sdf
Basic Properties
Compound ID
E3L039675
Internal ID
BDB039675
Molecular formula
C23H27N7O2
Molecular weight
433.516000
Exact mass
433.222623
XLogP
1.4883
TPSA
107.1100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
KCBVLLQJPRAPJT-UXHICEINSA-N
SMILES
CCc1nc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)cc2[nH]c1=O
Aliases
BDBM757042 (preferred) US20250221987, Example 11-1 (source_name) BDBM757042 (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:BDBM757042 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757042 Open - 10.7270/Q24M9997
PubChem CID170056468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@H]4CC[C@H]43)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039675/BDB039675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039675/BDB039675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039675/BDB039675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039675/BDB039675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039675/BDB039675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757042 IC50 3.9 nM Very high DOI: 10.7270/Q24M9997 1