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4-acetyl-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

E3L063659
Internal ID: BDB063659
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063659/BDB063659.sdf
Basic Properties
Compound ID
E3L063659
Internal ID
BDB063659
Molecular formula
C10H14N2O2
Molecular weight
194.234000
Exact mass
194.105528
XLogP
1.1937
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
14 / 1
Activity summary
Kd unknown 49000.00000000 nM
1 activity record(s) imported
InChIKey
UXYNJKNKJJNWOW-UHFFFAOYSA-N
SMILES
CNC(=O)c1[nH]c(C)c(C(C)=O)c1C
Aliases
BDBM50623489 (preferred) 4-acetyl-N,3,5-trimethyl-1H-pyrrole-2-carboxamide (source_name) BDBM50623489 (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:BDBM50623489 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623489 Open - 10.1016/j.ejmech.2023.115139 PMID: 36736153
PubChem CID40234005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1[nH]c(C)c(C(C)=O)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063659/BDB063659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063659/BDB063659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063659/BDB063659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063659/BDB063659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063659/BDB063659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50623489 Kd 49000 nM Low DOI: 10.1016/j.ejmech.2023.115139
PMID: 36736153 		1