< Back to small molecule database

4-bromo-N-methyl-1H-pyrrole-2-carboxamide

E3L049848
Internal ID: BDB049848
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049848/BDB049848.sdf
Basic Properties
Compound ID
E3L049848
Internal ID
BDB049848
Molecular formula
C6H7BrN2O
Molecular weight
203.039000
Exact mass
201.974175
XLogP
1.1368
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
10 / 1
Activity summary
Kd unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
HQGRBJIXXLIGLE-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Br)c[nH]1
Aliases
BDBM50249043 (preferred) 4-bromo-N-methyl-1H-pyrrole-2-carboxamide (source_name) BDBM50249043 (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:BDBM50249043 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249043 Open - 10.1016/j.bmcl.2017.04.001 PMID: 28410781
PubChem CID2766364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Br)c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049848/BDB049848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049848/BDB049848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049848/BDB049848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049848/BDB049848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049848/BDB049848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50249043 IC50 40000 nM Low DOI: 10.1016/j.bmcl.2017.04.001
PMID: 28410781 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50249043 Kd 4000 nM Low DOI: 10.1016/j.bmcl.2017.04.001
PMID: 28410781 		1