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BDBM50443233

E3L056408
Internal ID: BDB056408
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056408/BDB056408.sdf
Basic Properties
Compound ID
E3L056408
Internal ID
BDB056408
Molecular formula
C19H18N4O3S
Molecular weight
382.445000
Exact mass
382.109961
XLogP
4.6202
TPSA
104.0100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 7150.00000000 nM
1 activity record(s) imported
InChIKey
UPZISPNEBVCTRN-QURGRASLSA-N
SMILES
Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O
Aliases
BDBM50443233 (preferred) BDBM50443233 (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:BDBM50443233 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443233 Open - 10.1021/jm401334s PMID: 24144283
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056408/BDB056408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056408/BDB056408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056408/BDB056408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056408/BDB056408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056408/BDB056408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50443233 Ki 7150 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1