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BDBM150036

E3L006649
Internal ID: BDB006649
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006649/BDB006649.sdf
Basic Properties
Compound ID
E3L006649
Internal ID
BDB006649
Molecular formula
C23H21F3N4O3
Molecular weight
458.440000
Exact mass
458.156575
XLogP
4.1819
TPSA
69.3600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7700.00000000 nM
1 activity record(s) imported
InChIKey
SKTNIECRSURWAZ-UHFFFAOYSA-N
SMILES
Cc1nn(C2CC2)c2c1C(c1ccc(OC(F)(F)F)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150036 (preferred) 1-cyclopropyl-5-(1,5-dimethyl-6-oxopyridin-3-yl)-3-methyl-4-[4-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM150036 (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:BDBM150036 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150036 Open - 10.7270/Q2NK3CRX
PubChem CID86293164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CC2)c2c1C(c1ccc(OC(F)(F)F)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006649/BDB006649.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006649/BDB006649.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006649/BDB006649.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006649/BDB006649.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006649/BDB006649.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150036 IC50 7700 nM Low DOI: 10.7270/Q2NK3CRX 1