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PARP1/c-Met-IN-1

E3L064790
Internal ID: BDB064790
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064790/BDB064790.sdf
Basic Properties
Compound ID
E3L064790
Internal ID
BDB064790
Molecular formula
C40H33FN8O4
Molecular weight
708.754000
Exact mass
708.260880
XLogP
4.8613
TPSA
139.2000
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
53 / 8
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
QJKRRPUDVWORKT-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
Aliases
BDBM50639170 (preferred) PARP1/c-Met-IN-1 (source_name) BDBM50639170 (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:BDBM50639170 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639170 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID171364489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064790/BDB064790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064790/BDB064790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064790/BDB064790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064790/BDB064790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064790/BDB064790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639170 IC50 3.3 nM Very high DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1