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BDBM50352958

E3L053735
Internal ID: BDB053735
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053735/BDB053735.sdf
Basic Properties
Compound ID
E3L053735
Internal ID
BDB053735
Molecular formula
C24H20ClFN4O2
Molecular weight
450.901000
Exact mass
450.125882
XLogP
4.6557
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
NYWCANYSFKVUNN-UHFFFAOYSA-N
SMILES
O=C(c1c(Oc2cc(F)ccc2Cl)n(-c2ccccc2)c2cccnc12)N1CCNCC1
Aliases
BDBM50352958 (preferred) [2-(2-Chloro-5-fluorophenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352958 (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:BDBM50352958 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352958 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56675442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Oc2cc(F)ccc2Cl)n(-c2ccccc2)c2cccnc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053735/BDB053735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053735/BDB053735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053735/BDB053735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053735/BDB053735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053735/BDB053735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352958 IC50 55 nM High DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1