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BDBM380748

E3L016903
Internal ID: BDB016903
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016903/BDB016903.sdf
Basic Properties
Compound ID
E3L016903
Internal ID
BDB016903
Molecular formula
C27H20ClF3N6O2
Molecular weight
552.944000
Exact mass
552.128836
XLogP
6.1668
TPSA
88.4100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
PHSQIKIQGFDDEU-UHFFFAOYSA-N
SMILES
COc1cc(C(F)(F)F)ccc1-c1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM380748 (preferred) 6-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(2-methoxy-4-(trifluoromethyl)phenyl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380748 (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:BDBM380748 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380748 Open - 10.7270/Q2TM7DFQ
PubChem CID117723292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(F)(F)F)ccc1-c1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016903/BDB016903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016903/BDB016903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016903/BDB016903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016903/BDB016903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016903/BDB016903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380748 IC50 2600 nM Low DOI: 10.7270/Q2TM7DFQ 1