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BDBM50628936

E3L064136
Internal ID: BDB064136
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064136/BDB064136.sdf
Basic Properties
Compound ID
E3L064136
Internal ID
BDB064136
Molecular formula
C27H32ClN5O4S
Molecular weight
558.104000
Exact mass
557.186353
XLogP
3.1846
TPSA
135.4200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 245.00000000 nM
1 activity record(s) imported
InChIKey
CBDUSCDZCJWQTE-KAGYGMCKSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(Cl)c1
Aliases
BDBM50628936 (preferred) BDBM50628936 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50628936 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628936 Open - 10.1021/acs.jmedchem.3c00434 PMID: 37708384
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064136/BDB064136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064136/BDB064136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064136/BDB064136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064136/BDB064136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064136/BDB064136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628936 Kd 245 nM Moderate DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1