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BDBM150051

E3L006664
Internal ID: BDB006664
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006664/BDB006664.sdf
Basic Properties
Compound ID
E3L006664
Internal ID
BDB006664
Molecular formula
C25H21ClN8O2
Molecular weight
500.950000
Exact mass
500.147600
XLogP
4.0421
TPSA
103.3300
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 29700.00000000 nM
1 activity record(s) imported
InChIKey
BYCJBYOKDKPJQP-UHFFFAOYSA-N
SMILES
COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3n1)C2c1ccc(Cl)cc1
Aliases
BDBM150051 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(2-methoxypyridin-3-yl)-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150051 (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:BDBM150051 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150051 Open - 10.7270/Q2NK3CRX
PubChem CID86292781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3n1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006664/BDB006664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006664/BDB006664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006664/BDB006664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006664/BDB006664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006664/BDB006664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150051 IC50 29700 nM Low DOI: 10.7270/Q2NK3CRX 1