< Back to small molecule database

BDBM50100316

E3L045732
Internal ID: BDB045732
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB045732/BDB045732.sdf
Basic Properties
Compound ID
E3L045732
Internal ID
BDB045732
Molecular formula
C18H15N5O2
Molecular weight
333.351000
Exact mass
333.122575
XLogP
2.2688
TPSA
120.0500
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
ZHMCGBRGDVCXLS-UHFFFAOYSA-N
SMILES
Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
Aliases
BDBM50100316 (preferred) (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide (source_name) BDBM50100316 (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:BDBM50100316 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50100316 Open - 10.1021/acsmedchemlett.4c00093 PMID: 38628791
PubChem CID91933866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045732/BDB045732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045732/BDB045732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045732/BDB045732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045732/BDB045732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045732/BDB045732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50100316 IC50 300 nM Moderate DOI: 10.1021/acsmedchemlett.4c00093
PMID: 38628791 		1