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BDBM50250889

E3L049875
Internal ID: BDB049875
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049875/BDB049875.sdf
Basic Properties
Compound ID
E3L049875
Internal ID
BDB049875
Molecular formula
C22H21F2N7O
Molecular weight
437.454000
Exact mass
437.177565
XLogP
3.5113
TPSA
80.3500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
BFPNQLBXFZUNIJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1cnn2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12
Aliases
BDBM50250889 (preferred) 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (source_name) BDBM50250889 (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:BDBM50250889 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250889 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID137632559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cnn2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049875/BDB049875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049875/BDB049875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049875/BDB049875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049875/BDB049875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049875/BDB049875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250889 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1