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BDBM756580

E3L039581
Internal ID: BDB039581
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039581/BDB039581.sdf
Basic Properties
Compound ID
E3L039581
Internal ID
BDB039581
Molecular formula
C24H26N6O2
Molecular weight
430.512000
Exact mass
430.211724
XLogP
2.3946
TPSA
97.1200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2.52000000 nM
1 activity record(s) imported
InChIKey
PHXCOCKVZBWRCP-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3c[nH]cc34)CC2)c(C)n1
Aliases
BDBM756580 (preferred) N,6-dimethyl-5-[4-[(4-oxo-2,5-dihydropyrrolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM756580 (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:BDBM756580 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756580 Open - 10.7270/Q2X3536V
PubChem CID172560182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3c[nH]cc34)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039581/BDB039581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039581/BDB039581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039581/BDB039581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039581/BDB039581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039581/BDB039581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756580 IC50 2.52 nM Very high DOI: 10.7270/Q2X3536V 1