< Back to small molecule database

BDBM150065

E3L006677
Internal ID: BDB006677
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006677/BDB006677.sdf
Basic Properties
Compound ID
E3L006677
Internal ID
BDB006677
Molecular formula
C24H21ClN8O
Molecular weight
472.940000
Exact mass
472.152685
XLogP
3.9770
TPSA
86.1400
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
KQIUBFKRUFVQEI-OAQYLSRUSA-N
SMILES
Cc1nn(-c2ccnn2C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM150065 (preferred) (4R)-4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-1-(2-methylpyrazol-3-yl)-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150065 (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:BDBM150065 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150065 Open - 10.7270/Q2NK3CRX
PubChem CID86292584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccnn2C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006677/BDB006677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006677/BDB006677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006677/BDB006677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006677/BDB006677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006677/BDB006677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150065 IC50 21000 nM Low DOI: 10.7270/Q2NK3CRX 1