< Back to small molecule database

BDBM50195788

E3L048207
Internal ID: BDB048207
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048207/BDB048207.sdf
Basic Properties
Compound ID
E3L048207
Internal ID
BDB048207
Molecular formula
C23H35N5O2
Molecular weight
413.566000
Exact mass
413.279075
XLogP
3.8294
TPSA
83.2900
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 0.58000000 nM
2 activity record(s) imported
InChIKey
RRLGPXVRIYOXIU-KRWDZBQOSA-N
SMILES
CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCCNC1
Aliases
BDBM50195788 (preferred) 2-~{tert}-Butyl-4-(Furan-2-Ylmethylamino)-~{n}-(2-Methylpropyl)-~{n}-[(3~{s})-Piperidin-3-Yl]pyrimidine-5-Carboxamide (source_name) BDBM50195788 (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:BDBM50195788 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195788 Open - 10.1021/acsmedchemlett.6b00251 PMID: 27774132
PubChem CID59625584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048207/BDB048207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048207/BDB048207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048207/BDB048207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048207/BDB048207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048207/BDB048207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195788 IC50 4.6 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50195788 IC50 0.58 nM Very high DOI: 10.1021/acsmedchemlett.6b00251
PMID: 27774132 		1