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BDBM50329020

E3L052821
Internal ID: BDB052821
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052821/BDB052821.sdf
Basic Properties
Compound ID
E3L052821
Internal ID
BDB052821
Molecular formula
C24H22N4O2
Molecular weight
398.466000
Exact mass
398.174276
XLogP
3.8632
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 4970.00000000 nM
1 activity record(s) imported
InChIKey
HWIUUYROPRXNOV-UHFFFAOYSA-N
SMILES
O=C(c1c(Oc2ccccc2)n(-c2ccccn2)c2ccccc12)N1CCNCC1
Aliases
BDBM50329020 (preferred) (2-phenoxy-1-(pyridin-2-yl)-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329020 (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:BDBM50329020 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329020 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52946933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Oc2ccccc2)n(-c2ccccn2)c2ccccc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052821/BDB052821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052821/BDB052821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052821/BDB052821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052821/BDB052821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052821/BDB052821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329020 IC50 4970 nM Low DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1