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BDBM50615675

E3L063258
Internal ID: BDB063258
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB063258/BDB063258.sdf
Basic Properties
Compound ID
E3L063258
Internal ID
BDB063258
Molecular formula
C53H67FN8O8S
Molecular weight
995.232000
Exact mass
994.478660
XLogP
6.0275
TPSA
180.6900
HBA / HBD
13 / 3
Rotatable bonds
19
Heavy atoms / rings
71 / 8
Activity summary
Kd unknown 26.00000000 nM
4 activity record(s) imported
InChIKey
ZAGCLFXBHOXXEN-JPTLTNPLSA-N
SMILES
COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
Aliases
BDBM50615675 (preferred) BDBM50615675 (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:BDBM50615675 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615675 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(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063258/BDB063258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063258/BDB063258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063258/BDB063258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063258/BDB063258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063258/BDB063258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615675 Kd 35 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		2 source records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615675 Kd 26 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50615675 Kd 27 nM High DOI: 10.7270/Q2KS6WS5
PMID: 30540463 		1