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BDBM149982

E3L006598
Internal ID: BDB006598
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006598/BDB006598.sdf
Basic Properties
Compound ID
E3L006598
Internal ID
BDB006598
Molecular formula
C20H18Cl2N4O2
Molecular weight
417.296000
Exact mass
416.080681
XLogP
4.2193
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
ZBKQSWPCHUEZBL-UHFFFAOYSA-N
SMILES
CC(C)n1ncc2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM149982 (preferred) 5-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-(4-chlorophenyl)-1-isopropyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM149982 (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:BDBM149982 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149982 Open - 10.7270/Q2NK3CRX
PubChem CID86294478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ncc2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006598/BDB006598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006598/BDB006598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006598/BDB006598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006598/BDB006598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006598/BDB006598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149982 IC50 1900 nM Low DOI: 10.7270/Q2NK3CRX 1