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BDBM380750

E3L016904
Internal ID: BDB016904
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016904/BDB016904.sdf
Basic Properties
Compound ID
E3L016904
Internal ID
BDB016904
Molecular formula
C27H25ClN8O2
Molecular weight
529.004000
Exact mass
528.178900
XLogP
4.9229
TPSA
103.8500
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
RIDHDDTVNQHKEQ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)cn1
Aliases
BDBM380750 (preferred) 6-(4-chlorophenyl)-5-(3,7-dimethyl-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)-1-isopropyl-2-(6-methoxypyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380750 (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:BDBM380750 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380750 Open - 10.7270/Q2TM7DFQ
PubChem CID117723316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016904/BDB016904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016904/BDB016904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016904/BDB016904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016904/BDB016904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016904/BDB016904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380750 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1