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BDBM212583

E3L008661
Internal ID: BDB008661
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008661/BDB008661.sdf
Basic Properties
Compound ID
E3L008661
Internal ID
BDB008661
Molecular formula
C21H32N4O5
Molecular weight
420.510000
Exact mass
420.237270
XLogP
1.4192
TPSA
102.0200
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 6.70000000 nM
2 activity record(s) imported
InChIKey
IZAPORQANWABNM-KBXCAEBGSA-N
SMILES
COC(=O)NCCCc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cnc1OC
Aliases
BDBM212583 (preferred) methyl N-[3-[5-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-methoxy-3-pyridinyl]propyl]carbamate (source_name) BDBM212583 (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:BDBM212583 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212583 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCCc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cnc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008661/BDB008661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008661/BDB008661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008661/BDB008661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008661/BDB008661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008661/BDB008661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212583 IC50 6.7 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212583 IC50 6.7 nM Very high DOI: 10.7270/Q20V8BMG 1