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BDBM50370181

E3L054281
Internal ID: BDB054281
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB054281/BDB054281.sdf
Basic Properties
Compound ID
E3L054281
Internal ID
BDB054281
Molecular formula
C18H22N4O3S
Molecular weight
374.466000
Exact mass
374.141262
XLogP
3.9191
TPSA
117.1400
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IRKMSULWLDLTIK-QZQOTICOSA-N
SMILES
Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O
Aliases
BDBM50370181 (preferred) BDBM50370181 (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:BDBM50370181 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50370181 Open - 10.7270/Q2TT4V40; 10.1016/j.ejmech.2018.04.006 PMID: 29649741
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/N=N/c2ccc(S(=O)(=O)NC3CCCC3)cc2)c(N)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054281/BDB054281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054281/BDB054281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054281/BDB054281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054281/BDB054281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054281/BDB054281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50370181 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.04.006
PMID: 29649741 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50370181 IC50 >10000 nM Low DOI: 10.7270/Q2TT4V40 1