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BDBM149980

E3L006596
Internal ID: BDB006596
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006596/BDB006596.sdf
Basic Properties
Compound ID
E3L006596
Internal ID
BDB006596
Molecular formula
C21H21ClN4O2
Molecular weight
396.878000
Exact mass
396.135304
XLogP
3.8743
TPSA
60.1300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
ZNGYYGUCWRDEAS-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(cnn3C(C)C)C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM149980 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-isopropyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM149980 (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:BDBM149980 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149980 Open - 10.7270/Q2NK3CRX
PubChem CID86294281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(cnn3C(C)C)C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006596/BDB006596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006596/BDB006596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006596/BDB006596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006596/BDB006596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006596/BDB006596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149980 IC50 3600 nM Low DOI: 10.7270/Q2NK3CRX 1