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BDBM150127

E3L006732
Internal ID: BDB006732
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006732/BDB006732.sdf
Basic Properties
Compound ID
E3L006732
Internal ID
BDB006732
Molecular formula
C22H18ClF2N7O
Molecular weight
469.883000
Exact mass
469.122942
XLogP
4.6133
TPSA
81.2100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
SNQJYZHFKZPJDR-UHFFFAOYSA-N
SMILES
Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3n1)C2=O
Aliases
BDBM150127 (preferred) 4-(4-chlorophenyl)-1-cyclopropyl-5-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM150127 (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:BDBM150127 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150127 Open - 10.7270/Q2NK3CRX
PubChem CID91826388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C(F)F)n3n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006732/BDB006732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006732/BDB006732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006732/BDB006732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006732/BDB006732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006732/BDB006732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150127 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1