< Back to small molecule database

BDBM50148550

E3L046751
Internal ID: BDB046751
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046751/BDB046751.sdf
Basic Properties
Compound ID
E3L046751
Internal ID
BDB046751
Molecular formula
C16H15N5O2S
Molecular weight
341.396000
Exact mass
341.094646
XLogP
2.7955
TPSA
89.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 29000.00000000 nM
2 activity record(s) imported
InChIKey
LJTPBXLEODIXKV-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(NC(=O)c2c(-n3cnnn3)sc(C)c2C)c1
Aliases
BDBM50148550 (preferred) N-(3-acetylphenyl)-4,5-dimethyl-2-(1H-tetrazol-1-yl)thiophene-3-carboxamide (source_name) BDBM50148550 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148550 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148550 Open - 10.1021/acs.jmedchem.5b00172; 10.1021/acs.jmedchem.5b00171 PMID: 26043365; 26125948
PubChem CID49657293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(NC(=O)c2c(-n3cnnn3)sc(C)c2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046751/BDB046751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046751/BDB046751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046751/BDB046751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046751/BDB046751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046751/BDB046751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148550 Kd 29000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148550 Kd 29000 nM Low DOI: 10.1021/acs.jmedchem.5b00171
PMID: 26125948 		1