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BDBM150021

E3L006634
Internal ID: BDB006634
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006634/BDB006634.sdf
Basic Properties
Compound ID
E3L006634
Internal ID
BDB006634
Molecular formula
C22H23ClN4O3
Molecular weight
426.904000
Exact mass
426.145868
XLogP
2.8481
TPSA
80.3600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
YDIQBHXHQQZJQQ-UHFFFAOYSA-N
SMILES
CCc1nn(CCO)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150021 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-ethyl-1-(2-hydroxyethyl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150021 (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:BDBM150021 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150021 Open - 10.7270/Q2NK3CRX
PubChem CID91826317 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)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006634/BDB006634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006634/BDB006634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006634/BDB006634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006634/BDB006634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006634/BDB006634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150021 IC50 3100 nM Low DOI: 10.7270/Q2NK3CRX 1