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AM-6494

E3L058418
Internal ID: BDB058418
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB058418/BDB058418.sdf
Basic Properties
Compound ID
E3L058418
Internal ID
BDB058418
Molecular formula
C22H21F2N5O3S
Molecular weight
473.505000
Exact mass
473.133317
XLogP
2.7009
TPSA
111.7200
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 678000.00000000 nM
1 activity record(s) imported
InChIKey
IPUJINDWAGRAHN-KNXBSLHKSA-N
SMILES
C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
Aliases
BDBM50510976 (preferred) AM-6494 (source_name) BDBM50510976 (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:BDBM50510976 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510976 Open - 10.1021/acs.jmedchem.9b01034 PMID: 31589043
PubChem CID118866105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058418/BDB058418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058418/BDB058418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058418/BDB058418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058418/BDB058418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058418/BDB058418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50510976 IC50 678000 nM Low DOI: 10.1021/acs.jmedchem.9b01034
PMID: 31589043 		1