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BDBM50617417

E3L063404
Internal ID: BDB063404
Activity data available Local docking-ready structure
Dock with Q9HC35
Structure
/e3_file/ligand_db/generated/BDB063404/BDB063404.sdf
Basic Properties
Compound ID
E3L063404
Internal ID
BDB063404
Molecular formula
C83H103ClN18O13S3
Molecular weight
1692.504000
Exact mass
1690.680266
XLogP
10.5890
TPSA
383.8600
HBA / HBD
26 / 7
Rotatable bonds
37
Heavy atoms / rings
118 / 12
Activity summary
EC50 unknown 2830.00000000 nM
1 activity record(s) imported
InChIKey
FAZQIBUGAPAWBW-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCSSCCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C(=O)CCCCCCC(=O)N5CCC(c6cc(OC(C)C)c(Nc7ncc(Cl)c(Nc8ccccc8S(=O)(=O)C(C)C)n7)cc6C)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
Aliases
BDBM50617417 (preferred) BDBM50617417 (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:BDBM50617417 medium
; target=Echinoderm microtubule-associated protein-like 4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50617417 Open - 10.1016/j.ejmech.2022.115082 PMID: 36628851
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCSSCCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C(=O)CCCCCCC(=O)N5CCC(c6cc(OC(C)C)c(Nc7ncc(Cl)c(Nc8ccccc8S(=O)(=O)C(C)C)n7)cc6C)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063404/BDB063404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063404/BDB063404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063404/BDB063404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063404/BDB063404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063404/BDB063404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Echinoderm microtubule-associated protein-like 4
Q9HC35
E3 ligase component 		BindingDB:BDBM50617417 EC50 2830 nM Low DOI: 10.1016/j.ejmech.2022.115082
PMID: 36628851 		1