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Methyl 3-(7~{h}-Purin-6-Ylcarbamoyl)benzoate

E3L056974
Internal ID: BDB056974
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056974/BDB056974.sdf
Basic Properties
Compound ID
E3L056974
Internal ID
BDB056974
Molecular formula
C14H11N5O3
Molecular weight
297.274000
Exact mass
297.086189
XLogP
1.3918
TPSA
109.8600
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
NEJKFBOKJSVKCS-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1
Aliases
BDBM50459796 (preferred) Methyl 3-(7~{h}-Purin-6-Ylcarbamoyl)benzoate (source_name) BDBM50459796 (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:BDBM50459796 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459796 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID123132879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(C(=O)Nc2ncnc3nc[nH]c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056974/BDB056974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056974/BDB056974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056974/BDB056974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056974/BDB056974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056974/BDB056974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459796 Kd 20000 nM Low DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1