< Back to small molecule database

BDBM380775

E3L016929
Internal ID: BDB016929
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016929/BDB016929.sdf
Basic Properties
Compound ID
E3L016929
Internal ID
BDB016929
Molecular formula
C23H20ClN7O2
Molecular weight
461.913000
Exact mass
461.136701
XLogP
3.6017
TPSA
101.8200
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 14750.00000000 nM
1 activity record(s) imported
InChIKey
MVALXNVRFKZEQJ-HXUWFJFHSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCOCC4)[nH]c3[C@H]2c2ccc(Cl)cc2)nc2c1nnn2C
Aliases
BDBM380775 (preferred) (R)-6-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethyl-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380775 (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:BDBM380775 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380775 Open - 10.7270/Q2TM7DFQ
PubChem CID117723259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4=CCOCC4)[nH]c3[C@H]2c2ccc(Cl)cc2)nc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016929/BDB016929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016929/BDB016929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016929/BDB016929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016929/BDB016929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016929/BDB016929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380775 IC50 14750 nM Low DOI: 10.7270/Q2TM7DFQ 1