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BDBM149991

E3L006606
Internal ID: BDB006606
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006606/BDB006606.sdf
Basic Properties
Compound ID
E3L006606
Internal ID
BDB006606
Molecular formula
C24H17Cl2F3N6O4
Molecular weight
581.338000
Exact mass
580.064043
XLogP
4.4536
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
ASTXGKOUBPCCPU-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C(F)(F)F)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
Aliases
BDBM149991 (preferred) 5-(5-chloro-1-methyl-6-oxopyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-(trifluoromethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM149991 (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:BDBM149991 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149991 Open - 10.7270/Q2NK3CRX
PubChem CID86294692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C(F)(F)F)C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006606/BDB006606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006606/BDB006606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006606/BDB006606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006606/BDB006606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006606/BDB006606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149991 IC50 1500 nM Low DOI: 10.7270/Q2NK3CRX 1