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BDBM150119

E3L006724
Internal ID: BDB006724
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006724/BDB006724.sdf
Basic Properties
Compound ID
E3L006724
Internal ID
BDB006724
Molecular formula
C27H22ClFN6O2
Molecular weight
516.964000
Exact mass
516.147680
XLogP
5.3912
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 33000.00000000 nM
1 activity record(s) imported
InChIKey
RKZATRLAMOOMLN-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1F
Aliases
BDBM150119 (preferred) 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150119 (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:BDBM150119 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150119 Open - 10.7270/Q2NK3CRX
PubChem CID91826380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006724/BDB006724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006724/BDB006724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006724/BDB006724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006724/BDB006724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006724/BDB006724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150119 IC50 33000 nM Low DOI: 10.7270/Q2NK3CRX 1