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BDBM150019

E3L006632
Internal ID: BDB006632
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006632/BDB006632.sdf
Basic Properties
Compound ID
E3L006632
Internal ID
BDB006632
Molecular formula
C21H21ClN4O3
Molecular weight
412.877000
Exact mass
412.130218
XLogP
3.2291
TPSA
69.3600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
AMGMXABLUGQVQD-UHFFFAOYSA-N
SMILES
CCOc1c2c(nn1C)C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM150019 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-ethoxy-2-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150019 (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:BDBM150019 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150019 Open - 10.7270/Q2NK3CRX
PubChem CID86292191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c2c(nn1C)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/BDB006632/BDB006632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006632/BDB006632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006632/BDB006632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006632/BDB006632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006632/BDB006632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150019 IC50 2900 nM Low DOI: 10.7270/Q2NK3CRX 1