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BDBM150088

E3L006693
Internal ID: BDB006693
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006693/BDB006693.sdf
Basic Properties
Compound ID
E3L006693
Internal ID
BDB006693
Molecular formula
C23H24ClN5O3
Molecular weight
453.930000
Exact mass
453.156767
XLogP
3.3855
TPSA
80.4400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
PYQBVMHZKQXFAY-UHFFFAOYSA-N
SMILES
CCc1c2c(nn1C(=O)N(C)C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM150088 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethyl-N,N-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazole-2-carboxamide (source_name) BDBM150088 (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:BDBM150088 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150088 Open - 10.7270/Q2NK3CRX
PubChem CID91826349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c2c(nn1C(=O)N(C)C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006693/BDB006693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006693/BDB006693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006693/BDB006693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006693/BDB006693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006693/BDB006693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150088 IC50 4100 nM Low DOI: 10.7270/Q2NK3CRX 1