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BDBM50352905

E3L053702
Internal ID: BDB053702
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053702/BDB053702.sdf
Basic Properties
Compound ID
E3L053702
Internal ID
BDB053702
Molecular formula
C26H25FN4O2
Molecular weight
444.510000
Exact mass
444.196154
XLogP
3.4025
TPSA
70.1300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
GYNNSHNCWDYJGI-UHFFFAOYSA-N
SMILES
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1-c1ccccc1
Aliases
BDBM50352905 (preferred) 2-[(3-fluoro-2-methylphenyl)methyl]-1-phenyl-3-(piperazine-1-carbonyl)-5H-pyrrolo[3,2-c]pyridin-6-one (source_name) BDBM50352905 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50352905 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352905 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56658321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053702/BDB053702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053702/BDB053702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053702/BDB053702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053702/BDB053702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053702/BDB053702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352905 IC50 88 nM High DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1