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BDBM50165499

E3L047185
Internal ID: BDB047185
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047185/BDB047185.sdf
Basic Properties
Compound ID
E3L047185
Internal ID
BDB047185
Molecular formula
C27H23N5O3
Molecular weight
465.513000
Exact mass
465.180090
XLogP
4.2689
TPSA
101.9000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
IDDORVJBROPAJK-UHFFFAOYSA-N
SMILES
COc1ccc(-n2cc(C(=O)Nc3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)c(C)n2)cc1
Aliases
BDBM50165499 (preferred) 1-(4-methoxyphenyl)-3-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrazole-4-carboxamide (source_name) BDBM50165499 (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:BDBM50165499 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165499 Open - 10.1016/j.bmcl.2005.03.026 PMID: 15837300
PubChem CID44402216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2cc(C(=O)Nc3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)c(C)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047185/BDB047185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047185/BDB047185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047185/BDB047185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047185/BDB047185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047185/BDB047185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165499 IC50 10 nM Very high DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1