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BDBM50352892

E3L053689
Internal ID: BDB053689
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053689/BDB053689.sdf
Basic Properties
Compound ID
E3L053689
Internal ID
BDB053689
Molecular formula
C26H25FN4O
Molecular weight
428.511000
Exact mass
428.201240
XLogP
4.1092
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 8.00000000 nM
3 activity record(s) imported
InChIKey
CNDQNTONAJHECD-UHFFFAOYSA-N
SMILES
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
Aliases
BDBM50352892 (preferred) [2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352892 (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:BDBM50352892 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352892 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID44158910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053689/BDB053689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053689/BDB053689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053689/BDB053689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053689/BDB053689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053689/BDB053689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352892 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352892 IC50 8 nM Very high DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352892 IC50 410 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1