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BDBM50352998

E3L053775
Internal ID: BDB053775
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053775/BDB053775.sdf
Basic Properties
Compound ID
E3L053775
Internal ID
BDB053775
Molecular formula
C25H22ClFN4O2
Molecular weight
464.928000
Exact mass
464.141532
XLogP
4.9641
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
UJEJPGBJIHYJAE-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccnc(Cl)c2n1-c1ccccc1
Aliases
BDBM50352998 (preferred) [7-Chloro-2-(5-fluoro-2-methyl-phenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352998 (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:BDBM50352998 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352998 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56678526 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(Cl)c2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053775/BDB053775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053775/BDB053775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053775/BDB053775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053775/BDB053775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053775/BDB053775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352998 IC50 320 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1