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BDBM50352980

E3L053757
Internal ID: BDB053757
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053757/BDB053757.sdf
Basic Properties
Compound ID
E3L053757
Internal ID
BDB053757
Molecular formula
C29H30N4O4
Molecular weight
498.583000
Exact mass
498.226705
XLogP
4.4117
TPSA
85.6900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
FVLAKRBRJRYJEW-UHFFFAOYSA-N
SMILES
COC(=O)CC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
Aliases
BDBM50352980 (preferred) {4-[2-(2,6-Dimethyl-phenoxy)-1-phenyl-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]-piperazin-2-yl}-acetic acid methyl ester (source_name) BDBM50352980 (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:BDBM50352980 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352980 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56668563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053757/BDB053757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053757/BDB053757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053757/BDB053757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053757/BDB053757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053757/BDB053757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352980 IC50 57 nM High DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1