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BDBM150101

E3L006706
Internal ID: BDB006706
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006706/BDB006706.sdf
Basic Properties
Compound ID
E3L006706
Internal ID
BDB006706
Molecular formula
C23H22ClFN6O
Molecular weight
452.921000
Exact mass
452.152765
XLogP
4.9743
TPSA
68.3200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
XDAXVUPUYYWFHA-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nn(C(C)C)c(C)c3C2c2ccc(Cl)cc2F)cn2c(C)nnc12
Aliases
BDBM150101 (preferred) 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-2-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM150101 (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:BDBM150101 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150101 Open - 10.7270/Q2NK3CRX
PubChem CID91826362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nn(C(C)C)c(C)c3C2c2ccc(Cl)cc2F)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006706/BDB006706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006706/BDB006706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006706/BDB006706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006706/BDB006706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006706/BDB006706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150101 IC50 2600 nM Low DOI: 10.7270/Q2NK3CRX 1