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BDBM50250893

E3L049879
Internal ID: BDB049879
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049879/BDB049879.sdf
Basic Properties
Compound ID
E3L049879
Internal ID
BDB049879
Molecular formula
C12H15N5O
Molecular weight
245.286000
Exact mass
245.127660
XLogP
0.5134
TPSA
71.3200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
RHVPSFNVEKNILE-UHFFFAOYSA-N
SMILES
CNC(=O)c1cnn2c(C3CCCN3)ccnc12
Aliases
BDBM50250893 (preferred) N-methyl-7-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM50250893 (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:BDBM50250893 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250893 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID118740117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cnn2c(C3CCCN3)ccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049879/BDB049879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049879/BDB049879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049879/BDB049879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049879/BDB049879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049879/BDB049879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250893 IC50 32000 nM Low DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1