< Back to small molecule database

BDBM380708

E3L016864
Internal ID: BDB016864
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016864/BDB016864.sdf
Basic Properties
Compound ID
E3L016864
Internal ID
BDB016864
Molecular formula
C25H23ClN6O2
Molecular weight
474.952000
Exact mass
474.157102
XLogP
4.3251
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 7
Activity summary
IC50 unknown 1950.00000000 nM
1 activity record(s) imported
InChIKey
UAEXWMVCHTWKPO-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4CC4)n(C4COC4)c3C2c2ccc(Cl)cc2)cc2c1nnn2C
Aliases
BDBM380708 (preferred) 6(4-chlorophenyl)-2-cyclopropyl-5-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-6-yl)-1-(oxetan-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380708 (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:BDBM380708 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380708 Open - 10.7270/Q2TM7DFQ
PubChem CID86567310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4CC4)n(C4COC4)c3C2c2ccc(Cl)cc2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016864/BDB016864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016864/BDB016864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016864/BDB016864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016864/BDB016864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016864/BDB016864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380708 IC50 1950 nM Low DOI: 10.7270/Q2TM7DFQ 1