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BDBM150022

E3L006635
Internal ID: BDB006635
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006635/BDB006635.sdf
Basic Properties
Compound ID
E3L006635
Internal ID
BDB006635
Molecular formula
C24H23ClN4O3
Molecular weight
450.926000
Exact mass
450.145868
XLogP
4.5990
TPSA
84.3900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
HXVTYKVZGFHITR-UHFFFAOYSA-N
SMILES
CCc1nn(CCO)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3onc(C)c3c1)C2=O
Aliases
BDBM150022 (preferred) 4-(4-chlorophenyl)-5-(3,7-dimethylbenzo[d]isoxazol-5-yl)-3-ethyl-1-(2-hydroxyethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150022 (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:BDBM150022 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150022 Open - 10.7270/Q2NK3CRX
PubChem CID86292189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nn(CCO)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3onc(C)c3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006635/BDB006635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006635/BDB006635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006635/BDB006635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006635/BDB006635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006635/BDB006635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150022 IC50 11000 nM Low DOI: 10.7270/Q2NK3CRX 1