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BDBM50010431

E3L043654
Internal ID: BDB043654
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043654/BDB043654.sdf
Basic Properties
Compound ID
E3L043654
Internal ID
BDB043654
Molecular formula
C42H63N9O8
Molecular weight
822.021000
Exact mass
821.479960
XLogP
2.3443
TPSA
258.0700
HBA / HBD
10 / 8
Rotatable bonds
20
Heavy atoms / rings
59 / 4
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
STIKABWSDUATPK-YQRBTOPUSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(C(=O)O)CC1)C(=O)NCc1cnc(C)nc1N
Aliases
BDBM50010431 (preferred) BDBM50010431 (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:BDBM50010431 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010431 Open - 10.1021/jm00115a016 PMID: 1956045
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(C(=O)O)CC1)C(=O)NCc1cnc(C)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043654/BDB043654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043654/BDB043654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043654/BDB043654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043654/BDB043654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043654/BDB043654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010431 IC50 1.2 nM Very high DOI: 10.1021/jm00115a016
PMID: 1956045 		1