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BDBM437526

E3L018459
Internal ID: BDB018459
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018459/BDB018459.sdf
Basic Properties
Compound ID
E3L018459
Internal ID
BDB018459
Molecular formula
C22H17N5O3
Molecular weight
399.410000
Exact mass
399.133139
XLogP
2.4736
TPSA
105.7000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
UGPBTRZXDWZHBA-UHFFFAOYSA-N
SMILES
COc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(=O)[nH]c3)cn2)c1
Aliases
BDBM437526 (preferred) 4-methoxy-2-[4-[1-methyl-6-oxo-4-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (source_name) BDBM437526 (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:BDBM437526 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437526 Open - 10.7270/Q27S7RT7
PubChem CID135355350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccc(=O)[nH]c3)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018459/BDB018459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018459/BDB018459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018459/BDB018459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018459/BDB018459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018459/BDB018459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437526 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1