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BDBM50459954

E3L057002
Internal ID: BDB057002
Activity data available Local docking-ready structure
Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB057002/BDB057002.sdf
Basic Properties
Compound ID
E3L057002
Internal ID
BDB057002
Molecular formula
C28H36N4O5S
Molecular weight
540.686000
Exact mass
540.240641
XLogP
2.5966
TPSA
128.7000
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 97.00000000 nM
4 activity record(s) imported
InChIKey
JNBFSDQPUBSKFV-FUPPJEDESA-N
SMILES
CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
Aliases
BDBM50459954 (preferred) BDBM50459954 (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:BDBM50459954 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459954 Open - 10.1021/acs.jmedchem.7b00675 PMID: 28853884
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C1(C(=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/BDB057002/BDB057002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057002/BDB057002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057002/BDB057002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057002/BDB057002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057002/BDB057002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459954 Kd 115 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459954 Kd 97 nM High DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459954 Kd 170 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50459954 Kd 106 nM Moderate DOI: 10.1021/acs.jmedchem.7b00675
PMID: 28853884 		1