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BDBM212585

E3L008663
Internal ID: BDB008663
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008663/BDB008663.sdf
Basic Properties
Compound ID
E3L008663
Internal ID
BDB008663
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 6.10000000 nM
2 activity record(s) imported
InChIKey
WXVXYXSWXZCVSI-KBXCAEBGSA-N
SMILES
COC(=O)NCCCc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(OC)n1
Aliases
BDBM212585 (preferred) methyl N-[3-[4-[(1S)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-6-methoxy-2-pyridinyl]propyl]carbamate (source_name) BDBM212585 (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:BDBM212585 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212585 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877490 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)cc(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008663/BDB008663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008663/BDB008663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008663/BDB008663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008663/BDB008663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008663/BDB008663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212585 IC50 6.1 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212585 IC50 6.1 nM Very high DOI: 10.7270/Q20V8BMG 1