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BDBM50638606

E3L064729
Internal ID: BDB064729
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064729/BDB064729.sdf
Basic Properties
Compound ID
E3L064729
Internal ID
BDB064729
Molecular formula
C33H31N7O3
Molecular weight
573.657000
Exact mass
573.248838
XLogP
4.5243
TPSA
151.5500
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
CHXQYSSALOBPEV-UHFFFAOYSA-N
SMILES
CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
Aliases
BDBM50638606 (preferred) 6-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-ethylindazole-4-carboxamide (source_name) BDBM50638606 (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:BDBM50638606 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638606 Open - 10.7270/Q2KW5MNQ PMID: 38134746
PubChem CID170557614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064729/BDB064729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064729/BDB064729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064729/BDB064729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064729/BDB064729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064729/BDB064729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638606 IC50 15 nM High DOI: 10.7270/Q2KW5MNQ
PMID: 38134746 		1