< Back to small molecule database

BDBM50353000

E3L053777
Internal ID: BDB053777
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053777/BDB053777.sdf
Basic Properties
Compound ID
E3L053777
Internal ID
BDB053777
Molecular formula
C32H29FN4O2
Molecular weight
520.608000
Exact mass
520.227454
XLogP
5.9015
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 3.00000000 nM
3 activity record(s) imported
InChIKey
UIBPLELQTBSRIZ-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1
Aliases
BDBM50353000 (preferred) [7-Benzyl-2-(5-Fluoro-2-Methylphenoxy)-1-Phenyl-1h-Pyrrolo[2,3-C]pyridin-3-Yl](Piperazin-1-Yl)methanone (source_name) BDBM50353000 (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:BDBM50353000 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353000 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID53346499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cc3ccccc3)c2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053777/BDB053777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053777/BDB053777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053777/BDB053777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053777/BDB053777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053777/BDB053777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50353000 IC50 226 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50353000 IC50 192 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50353000 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1