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BDBM50459958

E3L057006
Internal ID: BDB057006
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057006/BDB057006.sdf
Basic Properties
Compound ID
E3L057006
Internal ID
BDB057006
Molecular formula
C28H37N5O5S
Molecular weight
555.701000
Exact mass
555.251540
XLogP
1.7057
TPSA
131.9400
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
ACOSWKMXFBUZPG-AOHZBQACSA-N
SMILES
CC(=O)N1CC(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C1
Aliases
BDBM50459958 (preferred) (2S,4R)-1-[(2S)-2-[(1-acetylazetidine-3-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50459958 (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:BDBM50459958 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459958 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
PubChem CID145970152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057006/BDB057006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057006/BDB057006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057006/BDB057006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057006/BDB057006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057006/BDB057006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459958 Kd 4900 nM Low DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1