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BDBM50628965

E3L064165
Internal ID: BDB064165
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB064165/BDB064165.sdf
Basic Properties
Compound ID
E3L064165
Internal ID
BDB064165
Molecular formula
C29H35N5O4S
Molecular weight
549.697000
Exact mass
549.240976
XLogP
3.0185
TPSA
135.4200
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 3920.00000000 nM
1 activity record(s) imported
InChIKey
IFDXDLSMJBBZDR-SCPNEYIQSA-N
SMILES
Cc1ncsc1-c1ccc2c(c1)CCC2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
Aliases
BDBM50628965 (preferred) BDBM50628965 (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:BDBM50628965 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628965 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-c1ccc2c(c1)CCC2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064165/BDB064165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064165/BDB064165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064165/BDB064165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064165/BDB064165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064165/BDB064165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50628965 Kd 3920 nM Low DOI: 10.1021/acs.jmedchem.3c00434
PMID: 37708384 		1