< Back to small molecule database

BDBM380745

E3L016900
Internal ID: BDB016900
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016900/BDB016900.sdf
Basic Properties
Compound ID
E3L016900
Internal ID
BDB016900
Molecular formula
C25H20ClN7O2
Molecular weight
485.935000
Exact mass
485.136701
XLogP
4.4736
TPSA
101.8200
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
RYGFKPUPLGKCHY-UHFFFAOYSA-N
SMILES
COc1ncccc1-c1nc2c([nH]1)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O
Aliases
BDBM380745 (preferred) 6-(4-chlorophenyl)-5-(3,7-dimethyl-3H-benzo[d][1,2,3]triazol-5-yl)-2-(2-methoxypyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380745 (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:BDBM380745 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380745 Open - 10.7270/Q2TM7DFQ
PubChem CID117723281 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)c3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016900/BDB016900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016900/BDB016900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016900/BDB016900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016900/BDB016900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016900/BDB016900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380745 IC50 5400 nM Low DOI: 10.7270/Q2TM7DFQ 1