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BDBM50150919

E3L046823
Internal ID: BDB046823
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046823/BDB046823.sdf
Basic Properties
Compound ID
E3L046823
Internal ID
BDB046823
Molecular formula
C17H18N2O4
Molecular weight
314.341000
Exact mass
314.126657
XLogP
3.0931
TPSA
99.2600
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZLVLXUCLUJDEKJ-UHFFFAOYSA-N
SMILES
CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C(=O)O)ccc2C)c1C
Aliases
BDBM50150919 (preferred) 3-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-4-methylbenzoic acid (source_name) BDBM50150919 (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:BDBM50150919 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150919 Open - 10.1021/acs.jmedchem.5b00171 PMID: 26125948
PubChem CID127029904 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(C(=O)O)ccc2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046823/BDB046823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046823/BDB046823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046823/BDB046823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046823/BDB046823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046823/BDB046823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50150919 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00171
PMID: 26125948 		1