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BDBM380773

E3L016927
Internal ID: BDB016927
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016927/BDB016927.sdf
Basic Properties
Compound ID
E3L016927
Internal ID
BDB016927
Molecular formula
C24H19ClN8O2
Molecular weight
486.923000
Exact mass
486.131950
XLogP
3.8686
TPSA
114.7100
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
RCXOWIAUDIGVEW-UHFFFAOYSA-N
SMILES
COc1ncccc1-c1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3n1)C2=O
Aliases
BDBM380773 (preferred) 6-(4-chlorophenyl)-5-(3,7-dimethyl-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)-2-(2-methoxypyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380773 (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:BDBM380773 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380773 Open - 10.7270/Q2TM7DFQ
PubChem CID117723295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016927/BDB016927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016927/BDB016927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016927/BDB016927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016927/BDB016927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016927/BDB016927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380773 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1