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BDBM50562133

E3L060631
Internal ID: BDB060631
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060631/BDB060631.sdf
Basic Properties
Compound ID
E3L060631
Internal ID
BDB060631
Molecular formula
C19H28N6S
Molecular weight
372.542000
Exact mass
372.209616
XLogP
3.4529
TPSA
58.3500
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 744.00000000 nM
3 activity record(s) imported
InChIKey
VKWQTYSHJWGMAZ-UHFFFAOYSA-N
SMILES
CCN(CC)CCCC(C)NCc1nn2c(-c3ccccc3)nnc2s1
Aliases
BDBM50562133 (preferred) 1-N,1-N-diethyl-4-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]pentane-1,4-diamine (source_name) BDBM50562133 (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:BDBM50562133 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562133 Open - 10.1016/j.ejmech.2020.112861; 10.1021/acs.jmedchem.2c01638 PMID: 33045661; 36695774
PubChem CID162656207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCC(C)NCc1nn2c(-c3ccccc3)nnc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060631/BDB060631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060631/BDB060631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060631/BDB060631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060631/BDB060631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060631/BDB060631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562133 IC50 744 nM Moderate DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562133 IC50 774 nM Moderate DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50562133 Kd 4010 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1