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(S,R,S)-Ahpc-CO-C1-OH

E3L056995
Internal ID: BDB056995
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056995/BDB056995.sdf
Basic Properties
Compound ID
E3L056995
Internal ID
BDB056995
Molecular formula
C24H32N4O5S
Molecular weight
488.610000
Exact mass
488.209341
XLogP
1.2197
TPSA
131.8600
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
Kd unknown 105.00000000 nM
2 activity record(s) imported
InChIKey
OFCMFZVSIVJIET-LVCYWYKZSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc1
Aliases
BDBM50459947 (preferred) (S,R,S)-Ahpc-CO-C1-OH (source_name) BDBM50459947 (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:BDBM50459947 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459947 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
PubChem CID129900321 Open -
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)CO)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056995/BDB056995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056995/BDB056995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056995/BDB056995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056995/BDB056995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056995/BDB056995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459947 Kd 200 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459947 Kd 105 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1