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BDBM50615674

E3L063257
Internal ID: BDB063257
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB063257/BDB063257.sdf
Basic Properties
Compound ID
E3L063257
Internal ID
BDB063257
Molecular formula
C50H64N8O9S
Molecular weight
953.176000
Exact mass
952.451697
XLogP
4.0095
TPSA
189.9200
HBA / HBD
14 / 3
Rotatable bonds
19
Heavy atoms / rings
68 / 7
Activity summary
Kd unknown 24.00000000 nM
4 activity record(s) imported
InChIKey
RPMQBLMPGMFXLD-PDUNVWSESA-N
SMILES
COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
Aliases
BDBM50615674 (preferred) BDBM50615674 (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:BDBM50615674 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615674 Open - 10.7270/Q2KS6WS5 PMID: 30540463
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063257/BDB063257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063257/BDB063257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063257/BDB063257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063257/BDB063257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063257/BDB063257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615674 Kd 73 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615674 Kd 98 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615674 Kd 33 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615674 Kd 24 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		1