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BDBM50234919

E3L049174
Internal ID: BDB049174
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049174/BDB049174.sdf
Basic Properties
Compound ID
E3L049174
Internal ID
BDB049174
Molecular formula
C25H21N3O3
Molecular weight
411.461000
Exact mass
411.158292
XLogP
4.0226
TPSA
79.3700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LFGACFGWTJMDPZ-ALFLXDJESA-N
SMILES
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
Aliases
BDBM50234919 (preferred) 4-[(3ar,4r,7s,7as)-1,3-Dioxooctahydro-2h-4,7-Methanoisoindol-2-Yl]-N-(Quinolin-8-Yl)benzamide (source_name) BDBM50234919 (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:BDBM50234919 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234919 Open - 10.1021/acs.jmedchem.6b01574 PMID: 27983846
PubChem CID56587957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049174/BDB049174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049174/BDB049174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049174/BDB049174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049174/BDB049174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049174/BDB049174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234919 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1