< Back to small molecule database

BDBM212562

E3L008641
Internal ID: BDB008641
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008641/BDB008641.sdf
Basic Properties
Compound ID
E3L008641
Internal ID
BDB008641
Molecular formula
C21H29ClN4O3
Molecular weight
420.941000
Exact mass
420.192818
XLogP
2.7666
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
SVDOVHHPIHAJKQ-VBKZILBWSA-N
SMILES
COCCCn1cc(Cl)c2cnc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21
Aliases
BDBM212562 (preferred) (2R)-N-[(1S)-1-[3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridin-6-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide (source_name) BDBM212562 (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:BDBM212562 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212562 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68310605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(Cl)c2cnc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008641/BDB008641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008641/BDB008641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008641/BDB008641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008641/BDB008641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008641/BDB008641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212562 IC50 12 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212562 IC50 12 nM High DOI: 10.7270/Q26M38WS 1