< Back to small molecule database

BDBM212580

E3L008659
Internal ID: BDB008659
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008659/BDB008659.sdf
Basic Properties
Compound ID
E3L008659
Internal ID
BDB008659
Molecular formula
C22H32N6O4
Molecular weight
444.536000
Exact mass
444.248504
XLogP
1.5262
TPSA
110.6100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3.70000000 nM
3 activity record(s) imported
InChIKey
GRTDDIZIUSADLD-MAUKXSAKSA-N
SMILES
COC(=O)NCCCn1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21
Aliases
BDBM212580 (preferred) methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-6-methylpyrazolo[5,4-b]pyridin-1-yl]propyl]carbamate (source_name) BDBM212580 (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:BDBM212580 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212580 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS; 10.7270/Q2JS9VH0 PMID: 35939295
PubChem CID117877476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCCn1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008659/BDB008659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008659/BDB008659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008659/BDB008659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008659/BDB008659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008659/BDB008659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212580 IC50 3.7 nM Very high DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212580 IC50 3.7 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212580 IC50 3.7 nM Very high DOI: 10.7270/Q20V8BMG 1