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BDBM50642748

E3L064927
Internal ID: BDB064927
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064927/BDB064927.sdf
Basic Properties
Compound ID
E3L064927
Internal ID
BDB064927
Molecular formula
C18H18N4OS
Molecular weight
338.436000
Exact mass
338.120132
XLogP
3.9207
TPSA
59.8100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 12000.00000000 nM
4 activity record(s) imported
InChIKey
BTJHNHKMMJBRLF-ZDUSSCGKSA-N
SMILES
C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
Aliases
BDBM50642748 (preferred) N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (source_name) BDBM50642748 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642748 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642748 Open - 10.7270/Q2930ZTS; 10.7270/Q24Q80M6 PMID: 38181380; 38457911
PubChem CID94483278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064927/BDB064927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064927/BDB064927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064927/BDB064927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064927/BDB064927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064927/BDB064927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642748 IC50 12000 nM Low DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642748 IC50 12000 nM Low DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642748 Kd 16000 nM Low DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642748 Kd 16000 nM Low DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1