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BDBM50022036

E3L044101
Internal ID: BDB044101
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044101/BDB044101.sdf
Basic Properties
Compound ID
E3L044101
Internal ID
BDB044101
Molecular formula
C43H62N8O7
Molecular weight
803.018000
Exact mass
802.474146
XLogP
4.0215
TPSA
216.5300
HBA / HBD
9 / 7
Rotatable bonds
20
Heavy atoms / rings
58 / 4
Activity summary
IC50 unknown 0.99000000 nM
3 activity record(s) imported
InChIKey
GIFCSVDZKULWCQ-SDXOYORDSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
Aliases
BDBM50022036 (preferred) BDBM50022036 (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:BDBM50022036 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022036 Open - 10.1021/jm00118a009 PMID: 3050088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044101/BDB044101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044101/BDB044101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044101/BDB044101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044101/BDB044101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044101/BDB044101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022036 IC50 6.7 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022036 IC50 1.2 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022036 IC50 0.99 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1