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BDBM50150938

E3L046824
Internal ID: BDB046824
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046824/BDB046824.sdf
Basic Properties
Compound ID
E3L046824
Internal ID
BDB046824
Molecular formula
C18H18N4O3
Molecular weight
338.367000
Exact mass
338.137890
XLogP
3.4449
TPSA
100.8800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 13000.00000000 nM
2 activity record(s) imported
InChIKey
JAMVRUGEZYSOBY-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(-c3nnco3)ccc2C)c1C
Aliases
BDBM50150938 (preferred) 4-acetyl-3,5-dimethyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide (source_name) BDBM50150938 (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:BDBM50150938 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150938 Open - 10.1021/acs.jmedchem.5b00171 PMID: 26125948
PubChem CID51081283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(-c3nnco3)ccc2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046824/BDB046824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046824/BDB046824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046824/BDB046824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046824/BDB046824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046824/BDB046824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50150938 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b00171
PMID: 26125948 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50150938 Kd 13000 nM Low DOI: 10.1021/acs.jmedchem.5b00171
PMID: 26125948 		1