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BDBM212560

E3L008639
Internal ID: BDB008639
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008639/BDB008639.sdf
Basic Properties
Compound ID
E3L008639
Internal ID
BDB008639
Molecular formula
C21H30N4O3
Molecular weight
386.496000
Exact mass
386.231791
XLogP
2.1132
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
MUZLZHCBFFQFFL-YQYDADCPSA-N
SMILES
COCCCn1ccc2cnc(C(C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21
Aliases
BDBM212560 (preferred) (2R)-N-cyclopropyl-N-[1-[1-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212560 (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:BDBM212560 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212560 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID89939561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1ccc2cnc(C(C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008639/BDB008639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008639/BDB008639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008639/BDB008639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008639/BDB008639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008639/BDB008639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212560 IC50 33 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212560 IC50 33 nM High DOI: 10.7270/Q20V8BMG 1