< Back to small molecule database

BDBM150085

E3L006692
Internal ID: BDB006692
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006692/BDB006692.sdf
Basic Properties
Compound ID
E3L006692
Internal ID
BDB006692
Molecular formula
C22H20ClN7O2
Molecular weight
449.902000
Exact mass
449.136701
XLogP
3.4418
TPSA
97.4200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
CLDFWWPJBAFFIK-UHFFFAOYSA-N
SMILES
CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1
Aliases
BDBM150085 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N,3-dimethyl-6-oxo-4H-pyrrolo[3,4-d]pyrazole-1-carboxamide (source_name) BDBM150085 (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:BDBM150085 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150085 Open - 10.7270/Q2NK3CRX
PubChem CID91826346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006692/BDB006692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006692/BDB006692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006692/BDB006692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006692/BDB006692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006692/BDB006692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150085 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1