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BDBM50329032

E3L052833
Internal ID: BDB052833
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052833/BDB052833.sdf
Basic Properties
Compound ID
E3L052833
Internal ID
BDB052833
Molecular formula
C27H25FN4O3
Molecular weight
472.520000
Exact mass
472.191069
XLogP
4.0146
TPSA
89.5900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
JQRKLXIVOQTTJS-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1
Aliases
BDBM50329032 (preferred) 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)-1H-indole-5-carboxamide (source_name) BDBM50329032 (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:BDBM50329032 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329032 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52944597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(C(N)=O)ccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052833/BDB052833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052833/BDB052833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052833/BDB052833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052833/BDB052833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052833/BDB052833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329032 IC50 6 nM Very high DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1