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BDBM380739

E3L016894
Internal ID: BDB016894
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016894/BDB016894.sdf
Basic Properties
Compound ID
E3L016894
Internal ID
BDB016894
Molecular formula
C25H21ClN8O4
Molecular weight
532.948000
Exact mass
532.137429
XLogP
3.6468
TPSA
132.6500
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
NVUCJVXTEMYIJR-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c([nH]2)C(c2ccc(Cl)cc2)N(c2cc(OC)c4nnc(C)n4c2)C3=O)c(OC)n1
Aliases
BDBM380739 (preferred) 6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(8-methoxy-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380739 (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:BDBM380739 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380739 Open - 10.7270/Q2TM7DFQ
PubChem CID117723313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c([nH]2)C(c2ccc(Cl)cc2)N(c2cc(OC)c4nnc(C)n4c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016894/BDB016894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016894/BDB016894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016894/BDB016894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016894/BDB016894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016894/BDB016894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380739 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1