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BDBM150008

E3L006621
Internal ID: BDB006621
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006621/BDB006621.sdf
Basic Properties
Compound ID
E3L006621
Internal ID
BDB006621
Molecular formula
C22H23ClN4O2
Molecular weight
410.905000
Exact mass
410.150954
XLogP
4.1827
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
GAFYFVRFEKFZOU-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nn(C(C)C)c(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM150008 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-2-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM150008 (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:BDBM150008 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150008 Open - 10.7270/Q2NK3CRX
PubChem CID86292188 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)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006621/BDB006621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006621/BDB006621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006621/BDB006621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006621/BDB006621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006621/BDB006621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150008 IC50 400 nM Moderate DOI: 10.7270/Q2NK3CRX 1