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BDBM150054

E3L006667
Internal ID: BDB006667
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006667/BDB006667.sdf
Basic Properties
Compound ID
E3L006667
Internal ID
BDB006667
Molecular formula
C23H20ClN9O
Molecular weight
473.928000
Exact mass
473.147934
XLogP
3.3720
TPSA
99.0300
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
PXTNXIAHIKBHPF-UHFFFAOYSA-N
SMILES
Cc1nn(-c2ccnn2C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O
Aliases
BDBM150054 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-methyl-1-(1-methyl-1H-pyrazol-5-yl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150054 (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:BDBM150054 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150054 Open - 10.7270/Q2NK3CRX
PubChem CID86292783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(-c2ccnn2C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006667/BDB006667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006667/BDB006667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006667/BDB006667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006667/BDB006667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006667/BDB006667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150054 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1