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BDBM50588000

E3L061880
Internal ID: BDB061880
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB061880/BDB061880.sdf
Basic Properties
Compound ID
E3L061880
Internal ID
BDB061880
Molecular formula
C40H37N7O6
Molecular weight
711.779000
Exact mass
711.280532
XLogP
3.6342
TPSA
175.7800
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
53 / 8
Activity summary
EC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
UMEMOEKJTJMMJN-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50588000 (preferred) BDBM50588000 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HC35 EML4;C2orf2;EMAPL4
Echinoderm microtubule-associated protein-like 4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50588000 medium
; target=Echinoderm microtubule-associated protein-like 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50588000 Open - 10.7270/Q2G164R3 PMID: 34176264
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061880/BDB061880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061880/BDB061880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061880/BDB061880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061880/BDB061880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061880/BDB061880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Echinoderm microtubule-associated protein-like 4
Q9HC35
E3 ligase component 		BindingDB:BDBM50588000 EC50 27 nM High DOI: 10.7270/Q2G164R3
PMID: 34176264 		1