< Back to small molecule database

BDBM50352909

E3L053706
Internal ID: BDB053706
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053706/BDB053706.sdf
Basic Properties
Compound ID
E3L053706
Internal ID
BDB053706
Molecular formula
C27H33FN4O2
Molecular weight
464.585000
Exact mass
464.258755
XLogP
4.6338
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
ORAQZJSDWMMXBV-UHFFFAOYSA-N
SMILES
COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2C1CCCCC1
Aliases
BDBM50352909 (preferred) [1-Cyclohexyl-2-(3-fluoro-2-methyl-benzyl)-6-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352909 (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:BDBM50352909 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352909 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56665264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053706/BDB053706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053706/BDB053706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053706/BDB053706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053706/BDB053706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053706/BDB053706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352909 IC50 150 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1