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4-Acetyl-3-Ethyl-N,5-Dimethyl-1h-Pyrrole-2-Carboxamide

E3L047100
Internal ID: BDB047100
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047100/BDB047100.sdf
Basic Properties
Compound ID
E3L047100
Internal ID
BDB047100
Molecular formula
C11H16N2O2
Molecular weight
208.261000
Exact mass
208.121178
XLogP
1.4477
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
15 / 1
Activity summary
Kd unknown 18000.00000000 nM
5 activity record(s) imported
InChIKey
LCSLEHAEHBSCSA-UHFFFAOYSA-N
SMILES
CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O
Aliases
BDBM50159140 (preferred) 4-Acetyl-3-Ethyl-N,5-Dimethyl-1h-Pyrrole-2-Carboxamide (source_name) BDBM50159140 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50159140 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50159140 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50159140 Open - 10.1016/j.ejmech.2020.112861; 10.1021/acs.jmedchem.2c01638; 10.1016/j.ejmech.2023.115139 PMID: 33045661; 36695774; 36736153
PubChem CID47265390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C(=O)NC)[nH]c(C)c1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047100/BDB047100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047100/BDB047100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047100/BDB047100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047100/BDB047100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047100/BDB047100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50159140 Kd 18100 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50159140 Kd 18100 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50159140 Kd 18000 nM Low DOI: 10.1016/j.ejmech.2023.115139
PMID: 36736153 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50159140 Kd 22600 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50159140 Kd 22600 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1