< Back to small molecule database

BDBM212578

E3L008657
Internal ID: BDB008657
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008657/BDB008657.sdf
Basic Properties
Compound ID
E3L008657
Internal ID
BDB008657
Molecular formula
C21H30N6O4
Molecular weight
430.509000
Exact mass
430.232853
XLogP
1.2178
TPSA
110.6100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6.60000000 nM
2 activity record(s) imported
InChIKey
IGXZOTGJSKGMAP-WMLDXEAASA-N
SMILES
COC(=O)NCCCn1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
Aliases
BDBM212578 (preferred) methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazolo[5,4-b]pyridin-1-yl]propyl]carbamate (source_name) BDBM212578 (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:BDBM212578 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212578 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877475 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)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008657/BDB008657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008657/BDB008657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008657/BDB008657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008657/BDB008657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008657/BDB008657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212578 IC50 6.6 nM Very high DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212578 IC50 6.6 nM Very high DOI: 10.7270/Q26M38WS 1