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BDBM50352891

E3L053688
Internal ID: BDB053688
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053688/BDB053688.sdf
Basic Properties
Compound ID
E3L053688
Internal ID
BDB053688
Molecular formula
C27H27FN4O2
Molecular weight
458.537000
Exact mass
458.211804
XLogP
4.1178
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.00000000 nM
3 activity record(s) imported
InChIKey
CWPRVVDOSCKMSI-UHFFFAOYSA-N
SMILES
COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
Aliases
BDBM50352891 (preferred) [2-(3-Fluoro-2-methyl-benzyl)-6-methoxy-1-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352891 (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:BDBM50352891 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352891 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID53387514 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)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053688/BDB053688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053688/BDB053688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053688/BDB053688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053688/BDB053688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053688/BDB053688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352891 IC50 364 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352891 IC50 328 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352891 IC50 6 nM Very high DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1