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BDBM50023050

E3L044400
Internal ID: BDB044400
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044400/BDB044400.sdf
Basic Properties
Compound ID
E3L044400
Internal ID
BDB044400
Molecular formula
C46H64N6O8
Molecular weight
829.052000
Exact mass
828.478563
XLogP
3.8755
TPSA
218.0500
HBA / HBD
8 / 7
Rotatable bonds
22
Heavy atoms / rings
60 / 3
Activity summary
Ki unknown 4.80000000 nM
2 activity record(s) imported
InChIKey
QLMUILQZOPYXCJ-BGBFCPIGSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50023050 (preferred) BDBM50023050 (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:BDBM50023050 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023050 Open - 10.1021/jm00392a016; 10.1021/jm00150a001 PMID: 3305947; 3906130
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044400/BDB044400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044400/BDB044400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044400/BDB044400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044400/BDB044400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044400/BDB044400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023050 Ki 4.8 nM Very high DOI: 10.1021/jm00150a001
PMID: 3906130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023050 Ki 52 nM High DOI: 10.1021/jm00392a016
PMID: 3305947 		1