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BDBM50403055

E3L055187
Internal ID: BDB055187
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB055187/BDB055187.sdf
Basic Properties
Compound ID
E3L055187
Internal ID
BDB055187
Molecular formula
C21H27NO6
Molecular weight
389.448000
Exact mass
389.183838
XLogP
2.8292
TPSA
109.7700
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
CVMRXEUTOZUOID-STQMWFEESA-N
SMILES
CCNc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@H](C)[C@H](C)OC2=O
Aliases
BDBM50403055 (preferred) (4S,5S)-16-(ethylamino)-18-hydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (source_name) BDBM50403055 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403055 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403055 Open - 10.1021/jm3003203 PMID: 22621397
PubChem CID91496473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@H](C)[C@H](C)OC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055187/BDB055187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055187/BDB055187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055187/BDB055187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055187/BDB055187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055187/BDB055187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50403055 IC50 31 nM High DOI: 10.1021/jm3003203
PMID: 22621397 		1