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BDBM50352960

E3L053737
Internal ID: BDB053737
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053737/BDB053737.sdf
Basic Properties
Compound ID
E3L053737
Internal ID
BDB053737
Molecular formula
C25H22F2N4O2
Molecular weight
448.473000
Exact mass
448.171082
XLogP
4.4498
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 107.00000000 nM
1 activity record(s) imported
InChIKey
LIMOPKQJPURYKV-UHFFFAOYSA-N
SMILES
Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
Aliases
BDBM50352960 (preferred) [2-(3,5-Difluoro-2-methylphenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352960 (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:BDBM50352960 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352960 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56665114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053737/BDB053737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053737/BDB053737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053737/BDB053737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053737/BDB053737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053737/BDB053737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352960 IC50 107 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1