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BDBM318856

E3L014117
Internal ID: BDB014117
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014117/BDB014117.sdf
Basic Properties
Compound ID
E3L014117
Internal ID
BDB014117
Molecular formula
C25H24ClFN6O2
Molecular weight
494.958000
Exact mass
494.163330
XLogP
4.6307
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
KKQGFFSHWVTNMA-UHFFFAOYSA-N
SMILES
COCCn1nc(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(CF)n3c1)C2=O
Aliases
BDBM318856 (preferred) 6-(4-chlorophenyl)-3-cyclopropyl-5-(3-(fluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]-pyridin-6-yl)-1-(2-methoxyethyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM318856 (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:BDBM318856 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318856 Open - 10.7270/Q28S4S02
PubChem CID86293184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1nc(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(CF)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014117/BDB014117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014117/BDB014117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014117/BDB014117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014117/BDB014117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014117/BDB014117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM318856 IC50 >37000 nM Low DOI: 10.7270/Q28S4S02 1