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BDBM318860

E3L014121
Internal ID: BDB014121
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014121/BDB014121.sdf
Basic Properties
Compound ID
E3L014121
Internal ID
BDB014121
Molecular formula
C23H19ClF2N6O2
Molecular weight
484.894000
Exact mass
484.122608
XLogP
4.6896
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
FBLOSBSWOXHYPV-UHFFFAOYSA-N
SMILES
COc1cc(N2C(=O)c3c(C4CC4)nn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12
Aliases
BDBM318860 (preferred) 6-(4-chlorophenyl)-3-cyclopropyl-5-(3-(difluoromethyl)-8-methoxy-[1,2,4]triazolo-[4,3-a]pyridin-6-yl)-1-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM318860 (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:BDBM318860 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318860 Open - 10.7270/Q28S4S02
PubChem CID86293371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2C(=O)c3c(C4CC4)nn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014121/BDB014121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014121/BDB014121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014121/BDB014121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014121/BDB014121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014121/BDB014121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318860 IC50 >37000 nM Low DOI: 10.7270/Q28S4S02 1