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BDBM150020

E3L006633
Internal ID: BDB006633
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006633/BDB006633.sdf
Basic Properties
Compound ID
E3L006633
Internal ID
BDB006633
Molecular formula
C20H19ClN4O3
Molecular weight
398.850000
Exact mass
398.114568
XLogP
2.8390
TPSA
69.3600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
ZLFZRGHIIRSEBW-UHFFFAOYSA-N
SMILES
COc1c2c(nn1C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM150020 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-methoxy-2-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150020 (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:BDBM150020 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150020 Open - 10.7270/Q2NK3CRX
PubChem CID86292587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c2c(nn1C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006633/BDB006633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006633/BDB006633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006633/BDB006633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006633/BDB006633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006633/BDB006633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150020 IC50 1900 nM Low DOI: 10.7270/Q2NK3CRX 1